GENERAL INFO

Title: 000011940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12
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: -539.958477933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.4124 0.4124

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5103 -71.3447 -86.0649 -0.0001 0.0000 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -539.958477933 Eh
Zero-point correction 0.213009 Eh
Thermal correction to Energy 0.223293 Eh
Thermal correction to Enthalpy 0.224237 Eh
Thermal correction to Gibbs Free Energy 0.176973 Eh
Sum of electronic and zero-point Energies -539.745468 Eh
Sum of electronic and thermal Energies -539.735185 Eh
Sum of electronic and thermal Enthalpies -539.734240 Eh
Sum of electronic and thermal Free Energies -539.781505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.4124 0.4124

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5103 -71.3447 -86.0663 0.0001 0.0000 -0.0018

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