GENERAL INFO

Title: 000012111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -652.174877429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0017 1.4275 1.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9926 -84.0021 -77.4615 -9.7054 -0.0098 -0.0087

JOB |

Energies

Energy Value Units
SCF Done: -652.174958056 Eh
Zero-point correction 0.212886 Eh
Thermal correction to Energy 0.225902 Eh
Thermal correction to Enthalpy 0.226846 Eh
Thermal correction to Gibbs Free Energy 0.171554 Eh
Sum of electronic and zero-point Energies -651.962072 Eh
Sum of electronic and thermal Energies -651.949056 Eh
Sum of electronic and thermal Enthalpies -651.948112 Eh
Sum of electronic and thermal Free Energies -652.003404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 -1.4275 0.0042 1.4276

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5585 -77.4499 -82.4346 -0.0014 -8.5410 -0.0030

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