GENERAL INFO

Title: 000065365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12
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: -692.035461449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0017 0.0009 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0504 -89.6229 -113.2476 1.1809 -0.0292 -0.0504

JOB |

Energies

Energy Value Units
SCF Done: -692.035461579 Eh
Zero-point correction 0.230266 Eh
Thermal correction to Energy 0.246029 Eh
Thermal correction to Enthalpy 0.246973 Eh
Thermal correction to Gibbs Free Energy 0.183418 Eh
Sum of electronic and zero-point Energies -691.805195 Eh
Sum of electronic and thermal Energies -691.789432 Eh
Sum of electronic and thermal Enthalpies -691.788488 Eh
Sum of electronic and thermal Free Energies -691.852043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0017 0.0009 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0450 -89.6282 -113.2477 1.1325 0.0063 0.0005

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