GENERAL INFO

Title: 000150883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 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: -1043.68661366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4270 -1.2298 -0.6375 1.4495

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3714 -147.1818 -149.0648 -22.1935 4.8461 -5.1717

JOB |

Energies

Energy Value Units
SCF Done: -1043.68645059 Eh
Zero-point correction 0.488840 Eh
Thermal correction to Energy 0.512060 Eh
Thermal correction to Enthalpy 0.513004 Eh
Thermal correction to Gibbs Free Energy 0.438690 Eh
Sum of electronic and zero-point Energies -1043.197610 Eh
Sum of electronic and thermal Energies -1043.174391 Eh
Sum of electronic and thermal Enthalpies -1043.173446 Eh
Sum of electronic and thermal Free Energies -1043.247761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3929 1.3146 -0.4671 1.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2085 -146.6663 -147.3837 -21.1482 -7.0996 6.0763

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