GENERAL INFO

Title: 000108295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 O 2
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: -967.371778692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5112 -2.5164 0.5153 2.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0321 -134.7411 -141.7558 -1.4813 -0.2643 1.4768

JOB |

Energies

Energy Value Units
SCF Done: -967.371780425 Eh
Zero-point correction 0.458742 Eh
Thermal correction to Energy 0.482808 Eh
Thermal correction to Enthalpy 0.483752 Eh
Thermal correction to Gibbs Free Energy 0.405768 Eh
Sum of electronic and zero-point Energies -966.913038 Eh
Sum of electronic and thermal Energies -966.888972 Eh
Sum of electronic and thermal Enthalpies -966.888028 Eh
Sum of electronic and thermal Free Energies -966.966012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5070 -2.5087 -0.5629 2.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9098 -135.0778 -141.7657 1.4361 -0.4176 -1.5320

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