GENERAL INFO

Title: 000009186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 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: -999.067511208 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
-123.9683 -126.2718 -161.7091 -0.5120 -0.0004 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -999.067506040 Eh
Zero-point correction 0.329733 Eh
Thermal correction to Energy 0.347475 Eh
Thermal correction to Enthalpy 0.348419 Eh
Thermal correction to Gibbs Free Energy 0.284316 Eh
Sum of electronic and zero-point Energies -998.737773 Eh
Sum of electronic and thermal Energies -998.720031 Eh
Sum of electronic and thermal Enthalpies -998.719087 Eh
Sum of electronic and thermal Free Energies -998.783190 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
-123.9670 -126.2735 -161.7090 0.5085 0.0004 0.0001

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