GENERAL INFO

Title: 000219219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O2
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: -690.245660990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0050 -0.0007 0.0016 0.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7744 -94.1093 -93.4662 -20.6404 -5.9677 4.9528

JOB |

Energies

Energy Value Units
SCF Done: -690.245664988 Eh
Zero-point correction 0.218102 Eh
Thermal correction to Energy 0.232214 Eh
Thermal correction to Enthalpy 0.233159 Eh
Thermal correction to Gibbs Free Energy 0.175728 Eh
Sum of electronic and zero-point Energies -690.027563 Eh
Sum of electronic and thermal Energies -690.013451 Eh
Sum of electronic and thermal Enthalpies -690.012506 Eh
Sum of electronic and thermal Free Energies -690.069937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0052 -0.0002 0.0007 0.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2415 -90.3912 -95.7165 -22.1175 0.2785 0.2164

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