GENERAL INFO

Title: 000077260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48158
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: -615.305211709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1104 -1.0521 1.2200 1.9566

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3493 -75.2769 -84.0035 -8.3888 6.8767 1.5208

JOB |

Energies

Energy Value Units
SCF Done: -615.305230836 Eh
Zero-point correction 0.228153 Eh
Thermal correction to Energy 0.242051 Eh
Thermal correction to Enthalpy 0.242995 Eh
Thermal correction to Gibbs Free Energy 0.184645 Eh
Sum of electronic and zero-point Energies -615.077078 Eh
Sum of electronic and thermal Energies -615.063180 Eh
Sum of electronic and thermal Enthalpies -615.062236 Eh
Sum of electronic and thermal Free Energies -615.120586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0634 1.1302 1.1919 1.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5182 -75.8870 -84.0803 -8.7405 -6.3733 -2.1897

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