GENERAL INFO

Title: 000022462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19139
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: -967.376887317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1431 0.6007 0.8061 1.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3000 -131.3629 -141.0596 7.3091 1.0280 0.5481

JOB |

Energies

Energy Value Units
SCF Done: -967.376882110 Eh
Zero-point correction 0.458345 Eh
Thermal correction to Energy 0.482615 Eh
Thermal correction to Enthalpy 0.483559 Eh
Thermal correction to Gibbs Free Energy 0.404198 Eh
Sum of electronic and zero-point Energies -966.918538 Eh
Sum of electronic and thermal Energies -966.894267 Eh
Sum of electronic and thermal Enthalpies -966.893323 Eh
Sum of electronic and thermal Free Energies -966.972684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1442 -0.6123 0.7972 1.0155

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3502 -131.2949 -141.1012 7.2804 -0.8250 -0.3958

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