GENERAL INFO

Title: 000235941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136815
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: -968.497073792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5963 1.0662 -2.4533 3.1150

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5897 -142.4461 -141.0044 9.4592 2.3734 1.8966

JOB |

Energies

Energy Value Units
SCF Done: -968.497060455 Eh
Zero-point correction 0.483496 Eh
Thermal correction to Energy 0.506233 Eh
Thermal correction to Enthalpy 0.507177 Eh
Thermal correction to Gibbs Free Energy 0.434674 Eh
Sum of electronic and zero-point Energies -968.013565 Eh
Sum of electronic and thermal Energies -967.990827 Eh
Sum of electronic and thermal Enthalpies -967.989883 Eh
Sum of electronic and thermal Free Energies -968.062387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6127 1.0494 2.4498 3.1150

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9655 -142.3937 -141.0429 -9.3639 2.4121 -1.9547

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