GENERAL INFO

Title: 000123039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91633
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: -999.061746333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0099 -0.0436 -0.0002 0.0447

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0241 -126.2667 -161.7500 -0.0899 -0.0005 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -999.061741436 Eh
Zero-point correction 0.329627 Eh
Thermal correction to Energy 0.347385 Eh
Thermal correction to Enthalpy 0.348329 Eh
Thermal correction to Gibbs Free Energy 0.284256 Eh
Sum of electronic and zero-point Energies -998.732114 Eh
Sum of electronic and thermal Energies -998.714357 Eh
Sum of electronic and thermal Enthalpies -998.713412 Eh
Sum of electronic and thermal Free Energies -998.777486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0098 -0.0436 0.0002 0.0447

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0246 -126.2670 -161.7499 0.0933 -0.0005 0.0037

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