GENERAL INFO

Title: 000116760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 O 2
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: -692.555389260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5847 -0.4882 0.2437 0.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8218 -94.2151 -100.7808 -8.6951 5.8917 11.1063

JOB |

Energies

Energy Value Units
SCF Done: -692.555388778 Eh
Zero-point correction 0.261734 Eh
Thermal correction to Energy 0.276930 Eh
Thermal correction to Enthalpy 0.277874 Eh
Thermal correction to Gibbs Free Energy 0.218224 Eh
Sum of electronic and zero-point Energies -692.293655 Eh
Sum of electronic and thermal Energies -692.278459 Eh
Sum of electronic and thermal Enthalpies -692.277515 Eh
Sum of electronic and thermal Free Energies -692.337164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5730 0.5012 -0.2448 0.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3216 -93.7015 -100.9210 8.4073 -6.1822 10.9492

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