GENERAL INFO

Title: 000219957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H30
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: -1159.64312345 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
-153.2194 -161.9909 -185.0732 6.3914 4.4915 -2.0885

JOB |

Energies

Energy Value Units
SCF Done: -1159.64308153 Eh
Zero-point correction 0.510177 Eh
Thermal correction to Energy 0.533803 Eh
Thermal correction to Enthalpy 0.534747 Eh
Thermal correction to Gibbs Free Energy 0.457220 Eh
Sum of electronic and zero-point Energies -1159.132904 Eh
Sum of electronic and thermal Energies -1159.109278 Eh
Sum of electronic and thermal Enthalpies -1159.108334 Eh
Sum of electronic and thermal Free Energies -1159.185862 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
-152.7272 -162.4166 -185.1439 -5.9894 4.3711 2.0405

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