GENERAL INFO

Title: 000051459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -766.353941227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1666 3.2639 -0.6055 3.9640

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3701 -106.9068 -104.4833 10.3078 -3.8684 -4.5643

JOB |

Energies

Energy Value Units
SCF Done: -766.353902086 Eh
Zero-point correction 0.231514 Eh
Thermal correction to Energy 0.245761 Eh
Thermal correction to Enthalpy 0.246705 Eh
Thermal correction to Gibbs Free Energy 0.190021 Eh
Sum of electronic and zero-point Energies -766.122388 Eh
Sum of electronic and thermal Energies -766.108141 Eh
Sum of electronic and thermal Enthalpies -766.107197 Eh
Sum of electronic and thermal Free Energies -766.163881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1855 -3.3003 0.2187 3.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4673 -104.0038 -107.0636 11.1344 0.1805 4.0752

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