GENERAL INFO

Title: 000078019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14
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: -769.501948176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0500 0.0286 0.0000 0.0576

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6262 -106.8282 -117.1808 -0.4155 -0.0001 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -769.501948293 Eh
Zero-point correction 0.270312 Eh
Thermal correction to Energy 0.284055 Eh
Thermal correction to Enthalpy 0.284999 Eh
Thermal correction to Gibbs Free Energy 0.229320 Eh
Sum of electronic and zero-point Energies -769.231636 Eh
Sum of electronic and thermal Energies -769.217893 Eh
Sum of electronic and thermal Enthalpies -769.216949 Eh
Sum of electronic and thermal Free Energies -769.272628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0500 -0.0286 0.0000 0.0576

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6284 -106.8280 -117.1808 -0.4185 0.0001 0.0017

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