GENERAL INFO

Title: Kinoprene_CONF62_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351562
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H28O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
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

JOB |

Energies

Energy Value Units
SCF Done: -853.439160779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3761 -0.0618 -0.7583 2.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0215 -127.5414 -126.7054 -4.1461 6.7658 -0.1841

JOB |

Energies

Energy Value Units
SCF Done: -853.439160779 Eh
Zero-point correction 0.420629 Eh
Thermal correction to Energy 0.444637 Eh
Thermal correction to Enthalpy 0.445582 Eh
Thermal correction to Gibbs Free Energy 0.364118 Eh
Sum of electronic and zero-point Energies -853.018532 Eh
Sum of electronic and thermal Energies -852.994523 Eh
Sum of electronic and thermal Enthalpies -852.993579 Eh
Sum of electronic and thermal Free Energies -853.075043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3761 -0.0618 -0.7583 2.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0215 -127.5414 -126.7054 -4.1461 6.7658 -0.1841

JOB |

Energies

Energy Value Units
SCF Done: -853.439160779 Eh

Energy Value Units
HF -853.4391608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3761 -0.0618 -0.7583 2.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0215 -127.5414 -126.7054 -4.1461 6.7658 -0.1841

JOB |

Energies

Energy Value Units
SCF Done: -853.439160779 Eh

Energy Value Units
HF -853.4391608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3761 -0.0618 -0.7583 2.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0215 -127.5414 -126.7054 -4.1461 6.7658 -0.1841

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -853.495075492 Eh

Energy Value Units
HF -853.4950755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4202 -0.0852 -0.7877 2.5466

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5297 -127.2043 -126.4769 -3.9818 6.8391 -0.0962

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