GENERAL INFO

Title: 000123026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91645
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: -1151.32923216 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
-142.2039 -143.0235 -183.5104 -0.0001 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1151.32923217 Eh
Zero-point correction 0.355217 Eh
Thermal correction to Energy 0.374588 Eh
Thermal correction to Enthalpy 0.375532 Eh
Thermal correction to Gibbs Free Energy 0.308095 Eh
Sum of electronic and zero-point Energies -1150.974015 Eh
Sum of electronic and thermal Energies -1150.954645 Eh
Sum of electronic and thermal Enthalpies -1150.953700 Eh
Sum of electronic and thermal Free Energies -1151.021138 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
-142.2039 -143.0235 -183.5104 0.0001 -0.0002 0.0000

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