GENERAL INFO

Title: 000031209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -618.653580609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3495 -2.9389 -0.0751 4.4567

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9786 -96.5204 -92.4509 -8.1305 4.1612 -3.0875

JOB |

Energies

Energy Value Units
SCF Done: -618.653597480 Eh
Zero-point correction 0.280161 Eh
Thermal correction to Energy 0.295732 Eh
Thermal correction to Enthalpy 0.296676 Eh
Thermal correction to Gibbs Free Energy 0.235056 Eh
Sum of electronic and zero-point Energies -618.373437 Eh
Sum of electronic and thermal Energies -618.357865 Eh
Sum of electronic and thermal Enthalpies -618.356921 Eh
Sum of electronic and thermal Free Energies -618.418541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1432 -3.1377 -0.3725 4.4568

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9879 -96.8180 -94.5579 -7.9144 1.0600 -2.9189

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