GENERAL INFO

Title: 000283514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178442
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: -1159.58394430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0527 -0.3100 -0.0326 0.3161

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9358 -174.4490 -161.4672 0.4219 -0.1404 -1.1871

JOB |

Energies

Energy Value Units
SCF Done: -1159.58399203 Eh
Zero-point correction 0.505632 Eh
Thermal correction to Energy 0.531200 Eh
Thermal correction to Enthalpy 0.532145 Eh
Thermal correction to Gibbs Free Energy 0.445459 Eh
Sum of electronic and zero-point Energies -1159.078360 Eh
Sum of electronic and thermal Energies -1159.052792 Eh
Sum of electronic and thermal Enthalpies -1159.051847 Eh
Sum of electronic and thermal Free Energies -1159.138533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0461 0.0127 -0.3128 0.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8759 -161.4042 -174.5907 -0.8733 0.5018 0.2495

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