GENERAL INFO

Title: 000275896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12
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: -616.060544280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4734 -79.0224 -98.9843 1.2948 0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -616.060543293 Eh
Zero-point correction 0.224252 Eh
Thermal correction to Energy 0.235600 Eh
Thermal correction to Enthalpy 0.236544 Eh
Thermal correction to Gibbs Free Energy 0.187103 Eh
Sum of electronic and zero-point Energies -615.836292 Eh
Sum of electronic and thermal Energies -615.824944 Eh
Sum of electronic and thermal Enthalpies -615.823999 Eh
Sum of electronic and thermal Free Energies -615.873440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4770 -79.0190 -98.9843 -1.2860 0.0002 -0.0002

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