GENERAL INFO

Title: 000088032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16
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: -922.930793195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0889 -0.1692 0.0000 0.1911

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2979 -121.2845 -141.4573 4.3924 0.0038 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -922.930829957 Eh
Zero-point correction 0.316436 Eh
Thermal correction to Energy 0.332856 Eh
Thermal correction to Enthalpy 0.333800 Eh
Thermal correction to Gibbs Free Energy 0.272290 Eh
Sum of electronic and zero-point Energies -922.614394 Eh
Sum of electronic and thermal Energies -922.597974 Eh
Sum of electronic and thermal Enthalpies -922.597030 Eh
Sum of electronic and thermal Free Energies -922.658540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0919 -0.1677 0.0000 0.1912

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1485 -121.4375 -141.4581 -4.3862 0.0037 0.0034

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