GENERAL INFO

Title: 000135990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 34 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: -1303.61608355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0865 0.0000 0.0865

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4315 -160.3080 -205.4016 0.0000 -0.0002 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1303.61608356 Eh
Zero-point correction 0.383570 Eh
Thermal correction to Energy 0.404136 Eh
Thermal correction to Enthalpy 0.405081 Eh
Thermal correction to Gibbs Free Energy 0.335774 Eh
Sum of electronic and zero-point Energies -1303.232513 Eh
Sum of electronic and thermal Energies -1303.211947 Eh
Sum of electronic and thermal Enthalpies -1303.211003 Eh
Sum of electronic and thermal Free Energies -1303.280310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0865 0.0000 0.0865

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4316 -160.3084 -205.4016 0.0000 0.0002 0.0001

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