GENERAL INFO

Title: 000138309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32
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: -894.114277766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1701 0.0469 0.1130 1.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0897 -141.1031 -138.5610 -0.8647 -0.3263 -2.8345

JOB |

Energies

Energy Value Units
SCF Done: -894.114177822 Eh
Zero-point correction 0.474785 Eh
Thermal correction to Energy 0.503680 Eh
Thermal correction to Enthalpy 0.504624 Eh
Thermal correction to Gibbs Free Energy 0.410427 Eh
Sum of electronic and zero-point Energies -893.639393 Eh
Sum of electronic and thermal Energies -893.610498 Eh
Sum of electronic and thermal Enthalpies -893.609554 Eh
Sum of electronic and thermal Free Energies -893.703751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1675 -0.0187 0.1410 1.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1262 -137.6906 -142.0404 -0.5220 0.6163 2.2504

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