GENERAL INFO

Title: 000022014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13930
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: -769.518753296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2083 -0.5101 -0.0001 1.3116

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4815 -99.7545 -123.2670 -2.4293 -0.0011 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -769.518740872 Eh
Zero-point correction 0.271769 Eh
Thermal correction to Energy 0.285669 Eh
Thermal correction to Enthalpy 0.286614 Eh
Thermal correction to Gibbs Free Energy 0.231215 Eh
Sum of electronic and zero-point Energies -769.246972 Eh
Sum of electronic and thermal Energies -769.233071 Eh
Sum of electronic and thermal Enthalpies -769.232127 Eh
Sum of electronic and thermal Free Energies -769.287526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2163 -0.4907 0.0001 1.3116

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4803 -99.8483 -123.2665 2.3405 -0.0010 0.0002

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