GENERAL INFO

Title: 000257413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161873
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: -967.364548546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3168 -2.1047 -0.7042 2.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2638 -134.9954 -138.1084 -7.4922 15.0396 0.6095

JOB |

Energies

Energy Value Units
SCF Done: -967.364553131 Eh
Zero-point correction 0.460653 Eh
Thermal correction to Energy 0.483063 Eh
Thermal correction to Enthalpy 0.484007 Eh
Thermal correction to Gibbs Free Energy 0.411393 Eh
Sum of electronic and zero-point Energies -966.903900 Eh
Sum of electronic and thermal Energies -966.881490 Eh
Sum of electronic and thermal Enthalpies -966.880546 Eh
Sum of electronic and thermal Free Energies -966.953160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3078 2.1038 -0.7108 2.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1854 -134.9375 -138.2027 -7.4083 -15.1867 -0.6283

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