GENERAL INFO

Title: 000275836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C31H24
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: -1194.07962493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.3730 0.0383 0.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9064 -173.2247 -159.0296 -0.0016 0.0000 0.0951

JOB |

Energies

Energy Value Units
SCF Done: -1194.07964209 Eh
Zero-point correction 0.448534 Eh
Thermal correction to Energy 0.470516 Eh
Thermal correction to Enthalpy 0.471460 Eh
Thermal correction to Gibbs Free Energy 0.399329 Eh
Sum of electronic and zero-point Energies -1193.631108 Eh
Sum of electronic and thermal Energies -1193.609126 Eh
Sum of electronic and thermal Enthalpies -1193.608182 Eh
Sum of electronic and thermal Free Energies -1193.680313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3725 0.0425 0.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9062 -173.2351 -159.0325 0.0000 0.0000 0.2554

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