GENERAL INFO

Title: 000081739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52778
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: -615.305215706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6873 -1.1881 1.1258 1.7752

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9054 -82.9344 -78.8898 9.0213 -8.6596 6.9829

JOB |

Energies

Energy Value Units
SCF Done: -615.305194977 Eh
Zero-point correction 0.227845 Eh
Thermal correction to Energy 0.241110 Eh
Thermal correction to Enthalpy 0.242054 Eh
Thermal correction to Gibbs Free Energy 0.185277 Eh
Sum of electronic and zero-point Energies -615.077350 Eh
Sum of electronic and thermal Energies -615.064085 Eh
Sum of electronic and thermal Enthalpies -615.063141 Eh
Sum of electronic and thermal Free Energies -615.119918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6870 1.5384 0.5597 1.7754

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7343 -87.9498 -73.8935 11.4248 4.0306 -2.9025

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