GENERAL INFO

Title: 000247860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30O
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: -892.213647302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8766 -0.9865 -2.2556 3.0956

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0659 -128.2950 -136.1711 0.9428 12.1946 0.5773

JOB |

Energies

Energy Value Units
SCF Done: -892.213625422 Eh
Zero-point correction 0.457785 Eh
Thermal correction to Energy 0.478844 Eh
Thermal correction to Enthalpy 0.479788 Eh
Thermal correction to Gibbs Free Energy 0.409775 Eh
Sum of electronic and zero-point Energies -891.755840 Eh
Sum of electronic and thermal Energies -891.734781 Eh
Sum of electronic and thermal Enthalpies -891.733837 Eh
Sum of electronic and thermal Free Energies -891.803850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8714 -0.9908 -2.2579 3.0955

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6909 -128.3572 -136.2433 0.8914 12.0779 0.5121

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