GENERAL INFO

Title: 000010390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10
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: -538.692601137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0011 0.0000 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4512 -69.4222 -88.8266 0.0000 -0.0020 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -538.692601137 Eh
Zero-point correction 0.188139 Eh
Thermal correction to Energy 0.199416 Eh
Thermal correction to Enthalpy 0.200360 Eh
Thermal correction to Gibbs Free Energy 0.148663 Eh
Sum of electronic and zero-point Energies -538.504463 Eh
Sum of electronic and thermal Energies -538.493185 Eh
Sum of electronic and thermal Enthalpies -538.492241 Eh
Sum of electronic and thermal Free Energies -538.543938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0011 0.0000 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4513 -69.4222 -88.8266 0.0000 -0.0020 0.0017

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