GENERAL INFO

Title: 000140151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 18
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: -1152.47120883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2418 0.0016 0.0001 0.2418

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4654 -155.5903 -171.9263 -0.0237 0.0412 13.8753

JOB |

Energies

Energy Value Units
SCF Done: -1152.47121112 Eh
Zero-point correction 0.374891 Eh
Thermal correction to Energy 0.395314 Eh
Thermal correction to Enthalpy 0.396258 Eh
Thermal correction to Gibbs Free Energy 0.327314 Eh
Sum of electronic and zero-point Energies -1152.096321 Eh
Sum of electronic and thermal Energies -1152.075897 Eh
Sum of electronic and thermal Enthalpies -1152.074953 Eh
Sum of electronic and thermal Free Energies -1152.143897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2412 -0.0007 0.0000 0.2412

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4801 -153.7276 -173.7898 -0.0222 -0.0815 -12.5898

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