GENERAL INFO

Title: /Shared_Molecules QH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474049
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H14N
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: 1 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: -329.541429484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9708 -0.0108 0.0062 3.9708

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2141 -41.6964 -41.7088 -0.0130 0.0093 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -329.541429484 Eh
Zero-point correction 0.209556 Eh
Thermal correction to Energy 0.216096 Eh
Thermal correction to Enthalpy 0.217040 Eh
Thermal correction to Gibbs Free Energy 0.179257 Eh
Sum of electronic and zero-point Energies -329.331873 Eh
Sum of electronic and thermal Energies -329.325334 Eh
Sum of electronic and thermal Enthalpies -329.324389 Eh
Sum of electronic and thermal Free Energies -329.362173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9708 -0.0108 0.0062 3.9708

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2141 -41.6964 -41.7088 -0.0130 0.0093 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -329.615366516 Eh

Energy Value Units
HF -329.6153665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9187 -0.0108 0.0061 3.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3552 -41.8362 -41.8497 -0.0132 0.0090 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -329.723050455 Eh

Energy Value Units
HF -329.7230505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8955 -0.0105 0.0057 3.8955

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4825 -41.8455 -41.8585 -0.0129 0.0090 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -329.501511091 Eh

Energy Value Units
HF -329.5015111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9235 -0.0105 0.0058 3.9236

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0407 -41.5152 -41.5281 -0.0132 0.0093 0.0012

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