GENERAL INFO

Title: 000112985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87811
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: -769.513381472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3190 0.1809 0.0001 0.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0985 -98.2979 -123.1315 -1.2865 -0.0006 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -769.513394355 Eh
Zero-point correction 0.271109 Eh
Thermal correction to Energy 0.285258 Eh
Thermal correction to Enthalpy 0.286202 Eh
Thermal correction to Gibbs Free Energy 0.231024 Eh
Sum of electronic and zero-point Energies -769.242285 Eh
Sum of electronic and thermal Energies -769.228137 Eh
Sum of electronic and thermal Enthalpies -769.227192 Eh
Sum of electronic and thermal Free Energies -769.282370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3139 -0.1896 0.0001 0.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0441 -98.3651 -123.1315 -1.3918 0.0006 -0.0008

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