GENERAL INFO

Title: 000140388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10
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: -614.717341647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0003 0.7038 0.7038

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9804 -87.2234 -87.0059 4.8180 0.0021 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -614.717349782 Eh
Zero-point correction 0.194823 Eh
Thermal correction to Energy 0.207645 Eh
Thermal correction to Enthalpy 0.208589 Eh
Thermal correction to Gibbs Free Energy 0.155683 Eh
Sum of electronic and zero-point Energies -614.522527 Eh
Sum of electronic and thermal Energies -614.509705 Eh
Sum of electronic and thermal Enthalpies -614.508761 Eh
Sum of electronic and thermal Free Energies -614.561667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0003 -0.7038 0.7038

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6831 -87.5209 -87.0363 -4.5141 0.0021 0.0013

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