GENERAL INFO

Title: 000073698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43325
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: -766.374915009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6017 0.0000 -0.0027 0.6017

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2860 -110.6123 -106.8829 -0.0005 0.0036 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -766.374915010 Eh
Zero-point correction 0.231311 Eh
Thermal correction to Energy 0.245708 Eh
Thermal correction to Enthalpy 0.246652 Eh
Thermal correction to Gibbs Free Energy 0.189964 Eh
Sum of electronic and zero-point Energies -766.143604 Eh
Sum of electronic and thermal Energies -766.129207 Eh
Sum of electronic and thermal Enthalpies -766.128263 Eh
Sum of electronic and thermal Free Energies -766.184951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6017 0.0000 -0.0027 0.6017

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3396 -110.6123 -106.8829 0.0003 -0.0036 -0.0038

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