GENERAL INFO

Title: 000140824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73832
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: -615.259751914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1542 -4.8069 0.0153 4.8094

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6418 -92.3901 -84.6293 1.8851 -0.0021 0.0263

JOB |

Energies

Energy Value Units
SCF Done: -615.259770648 Eh
Zero-point correction 0.229669 Eh
Thermal correction to Energy 0.241306 Eh
Thermal correction to Enthalpy 0.242250 Eh
Thermal correction to Gibbs Free Energy 0.192785 Eh
Sum of electronic and zero-point Energies -615.030101 Eh
Sum of electronic and thermal Energies -615.018465 Eh
Sum of electronic and thermal Enthalpies -615.017520 Eh
Sum of electronic and thermal Free Energies -615.066986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3099 -0.0015 -4.7994 4.8094

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5656 -84.6289 -92.9522 -0.0052 -1.1255 -0.0011

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