GENERAL INFO

Title: 000243048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30O2
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: -967.380702690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4785 -0.1464 1.4004 1.4871

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8404 -136.4070 -142.6374 13.2945 6.6357 -2.5826

JOB |

Energies

Energy Value Units
SCF Done: -967.380670625 Eh
Zero-point correction 0.462640 Eh
Thermal correction to Energy 0.484804 Eh
Thermal correction to Enthalpy 0.485748 Eh
Thermal correction to Gibbs Free Energy 0.413007 Eh
Sum of electronic and zero-point Energies -966.918031 Eh
Sum of electronic and thermal Energies -966.895866 Eh
Sum of electronic and thermal Enthalpies -966.894922 Eh
Sum of electronic and thermal Free Energies -966.967664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5101 -0.2021 -1.3821 1.4870

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4378 -136.3794 -142.9317 -12.9079 6.5259 2.6775

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