GENERAL INFO

Title: 000126204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 O 3
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: -1042.52608809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3072 -1.3998 -0.4633 2.7381

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3511 -141.3886 -145.3660 23.5250 -3.3235 1.0278

JOB |

Energies

Energy Value Units
SCF Done: -1042.52595826 Eh
Zero-point correction 0.463197 Eh
Thermal correction to Energy 0.487482 Eh
Thermal correction to Enthalpy 0.488426 Eh
Thermal correction to Gibbs Free Energy 0.409730 Eh
Sum of electronic and zero-point Energies -1042.062761 Eh
Sum of electronic and thermal Energies -1042.038476 Eh
Sum of electronic and thermal Enthalpies -1042.037532 Eh
Sum of electronic and thermal Free Energies -1042.116228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2822 -1.4175 0.5270 2.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4792 -142.7284 -145.3514 -24.0595 -1.5676 -1.4747

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