GENERAL INFO

Title: 000190158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 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: -1151.33101381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0953 0.0269 -0.0115 0.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2184 -145.4008 -180.7417 -0.3671 -2.0079 2.0434

JOB |

Energies

Energy Value Units
SCF Done: -1151.33101041 Eh
Zero-point correction 0.355157 Eh
Thermal correction to Energy 0.374354 Eh
Thermal correction to Enthalpy 0.375298 Eh
Thermal correction to Gibbs Free Energy 0.309059 Eh
Sum of electronic and zero-point Energies -1150.975854 Eh
Sum of electronic and thermal Energies -1150.956656 Eh
Sum of electronic and thermal Enthalpies -1150.955712 Eh
Sum of electronic and thermal Free Energies -1151.021952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0952 0.0271 -0.0119 0.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2116 -145.3785 -180.7720 -0.3888 -1.9027 1.8674

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