GENERAL INFO

Title: 000002345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -690.243093957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7051 -2.2744 -0.0016 2.3812

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6583 -94.6239 -89.3869 2.1157 0.0049 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -690.243096304 Eh
Zero-point correction 0.219569 Eh
Thermal correction to Energy 0.232241 Eh
Thermal correction to Enthalpy 0.233186 Eh
Thermal correction to Gibbs Free Energy 0.177514 Eh
Sum of electronic and zero-point Energies -690.023528 Eh
Sum of electronic and thermal Energies -690.010855 Eh
Sum of electronic and thermal Enthalpies -690.009911 Eh
Sum of electronic and thermal Free Energies -690.065583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6949 -2.2776 -0.0003 2.3812

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6548 -94.5865 -89.3868 -2.0420 0.0028 -0.0034

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