GENERAL INFO

Title: 000070174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47301
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: -614.749227488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0004 0.0000 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2063 -79.8380 -99.7804 -0.0005 -0.0004 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -614.749227488 Eh
Zero-point correction 0.197854 Eh
Thermal correction to Energy 0.211219 Eh
Thermal correction to Enthalpy 0.212163 Eh
Thermal correction to Gibbs Free Energy 0.154415 Eh
Sum of electronic and zero-point Energies -614.551374 Eh
Sum of electronic and thermal Energies -614.538009 Eh
Sum of electronic and thermal Enthalpies -614.537065 Eh
Sum of electronic and thermal Free Energies -614.594812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0004 0.0000 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2063 -79.8380 -99.7804 -0.0002 0.0004 0.0003

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