GENERAL INFO

Title: 000115712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -615.215264922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6864 -1.8230 -1.5314 2.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0632 -81.5097 -79.9351 3.4613 3.9332 1.0919

JOB |

Energies

Energy Value Units
SCF Done: -615.215262700 Eh
Zero-point correction 0.228345 Eh
Thermal correction to Energy 0.241733 Eh
Thermal correction to Enthalpy 0.242677 Eh
Thermal correction to Gibbs Free Energy 0.184940 Eh
Sum of electronic and zero-point Energies -614.986917 Eh
Sum of electronic and thermal Energies -614.973530 Eh
Sum of electronic and thermal Enthalpies -614.972586 Eh
Sum of electronic and thermal Free Energies -615.030323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6804 1.8150 -1.5435 2.4779

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0990 -81.2937 -79.9273 3.5073 -3.7900 -1.1724

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