GENERAL INFO

Title: 000092764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59763
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: -769.486850012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 0.0001 0.0000 0.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3057 -113.2663 -99.2162 0.0002 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -769.486848793 Eh
Zero-point correction 0.271829 Eh
Thermal correction to Energy 0.285326 Eh
Thermal correction to Enthalpy 0.286270 Eh
Thermal correction to Gibbs Free Energy 0.232060 Eh
Sum of electronic and zero-point Energies -769.215020 Eh
Sum of electronic and thermal Energies -769.201523 Eh
Sum of electronic and thermal Enthalpies -769.200579 Eh
Sum of electronic and thermal Free Energies -769.254789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 0.0033 0.0000 0.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2664 -113.3057 -99.2162 0.0010 -0.0002 0.0000

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