GENERAL INFO

Title: 000282456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191287
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: -1159.63188700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3193 -1.1922 -0.3377 1.2796

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2776 -163.8709 -170.5978 5.7250 -2.1564 -3.8405

JOB |

Energies

Energy Value Units
SCF Done: -1159.63179256 Eh
Zero-point correction 0.510085 Eh
Thermal correction to Energy 0.534345 Eh
Thermal correction to Enthalpy 0.535289 Eh
Thermal correction to Gibbs Free Energy 0.456107 Eh
Sum of electronic and zero-point Energies -1159.121708 Eh
Sum of electronic and thermal Energies -1159.097448 Eh
Sum of electronic and thermal Enthalpies -1159.096504 Eh
Sum of electronic and thermal Free Energies -1159.175686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3566 -1.2066 -0.2349 1.2799

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7706 -165.2297 -169.9691 6.0041 -2.9877 -4.2186

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