GENERAL INFO

Title: 000252380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H32O2
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: -968.568837306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8612 -1.0788 -0.0804 3.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3438 -132.0744 -139.9459 -0.1008 9.9285 -0.8748

JOB |

Energies

Energy Value Units
SCF Done: -968.568825995 Eh
Zero-point correction 0.483670 Eh
Thermal correction to Energy 0.506517 Eh
Thermal correction to Enthalpy 0.507461 Eh
Thermal correction to Gibbs Free Energy 0.434216 Eh
Sum of electronic and zero-point Energies -968.085156 Eh
Sum of electronic and thermal Energies -968.062309 Eh
Sum of electronic and thermal Enthalpies -968.061365 Eh
Sum of electronic and thermal Free Energies -968.134610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8639 -1.0689 0.1129 3.0590

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8550 -132.0535 -139.9524 0.4545 9.8330 0.5740

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