GENERAL INFO

Title: 000008956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 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: -968.567907496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3211 0.6836 1.3526 3.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.7448 -135.3186 -137.5178 4.6946 -16.1811 -0.1851

JOB |

Energies

Energy Value Units
SCF Done: -968.567917160 Eh
Zero-point correction 0.485170 Eh
Thermal correction to Energy 0.507723 Eh
Thermal correction to Enthalpy 0.508667 Eh
Thermal correction to Gibbs Free Energy 0.435632 Eh
Sum of electronic and zero-point Energies -968.082748 Eh
Sum of electronic and thermal Energies -968.060194 Eh
Sum of electronic and thermal Enthalpies -968.059250 Eh
Sum of electronic and thermal Free Energies -968.132285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3139 -0.6659 1.3788 3.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1873 -135.4139 -137.8240 4.8746 16.9061 0.1096

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