GENERAL INFO

Title: 000115062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93962
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: -690.223455049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6268 0.3284 -0.1756 3.6459

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5624 -78.6880 -98.7252 0.0772 -1.3885 -0.7722

JOB |

Energies

Energy Value Units
SCF Done: -690.223461860 Eh
Zero-point correction 0.220437 Eh
Thermal correction to Energy 0.233386 Eh
Thermal correction to Enthalpy 0.234330 Eh
Thermal correction to Gibbs Free Energy 0.181400 Eh
Sum of electronic and zero-point Energies -690.003025 Eh
Sum of electronic and thermal Energies -689.990076 Eh
Sum of electronic and thermal Enthalpies -689.989132 Eh
Sum of electronic and thermal Free Energies -690.042061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6247 0.3262 0.2202 3.6460

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7843 -78.7125 -98.6824 -0.0245 -1.3996 0.8975

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