GENERAL INFO

Title: /Shared_Molecules tButyl_Acrylate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474047
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H12O2
Calculation type: Geometry optimization Minimum
Method(s): RM06 RM062X RPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -424.168667957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7539 3.2589 -0.0003 3.3449

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8559 -60.4584 -55.8544 3.5202 0.0003 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -424.168667957 Eh
Zero-point correction 0.177634 Eh
Thermal correction to Energy 0.188222 Eh
Thermal correction to Enthalpy 0.189166 Eh
Thermal correction to Gibbs Free Energy 0.142033 Eh
Sum of electronic and zero-point Energies -423.991034 Eh
Sum of electronic and thermal Energies -423.980446 Eh
Sum of electronic and thermal Enthalpies -423.979502 Eh
Sum of electronic and thermal Free Energies -424.026635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7539 3.2589 -0.0003 3.3449

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8559 -60.4584 -55.8544 3.5202 0.0003 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -424.271740612 Eh

Energy Value Units
HF -424.2717406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7220 3.1864 -0.0003 3.2672

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3214 -60.2862 -55.9853 3.4397 0.0003 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -424.372868578 Eh

Energy Value Units
HF -424.3728686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6958 3.1459 -0.0003 3.2219

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1370 -60.2034 -56.3029 3.3598 0.0003 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -424.075589505 Eh

Energy Value Units
HF -424.0755895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7304 3.1672 -0.0003 3.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0175 -59.9814 -56.0008 3.3366 0.0003 0.0005

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