GENERAL INFO

Title: 000156514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95532
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: -967.306819482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3481 1.5634 2.8575 3.2758

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6000 -128.0230 -141.1419 12.3914 10.1095 6.4527

JOB |

Energies

Energy Value Units
SCF Done: -967.306829434 Eh
Zero-point correction 0.452016 Eh
Thermal correction to Energy 0.479003 Eh
Thermal correction to Enthalpy 0.479947 Eh
Thermal correction to Gibbs Free Energy 0.391002 Eh
Sum of electronic and zero-point Energies -966.854814 Eh
Sum of electronic and thermal Energies -966.827827 Eh
Sum of electronic and thermal Enthalpies -966.826882 Eh
Sum of electronic and thermal Free Energies -966.915827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3485 -1.5096 2.8863 3.2758

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4713 -128.5901 -140.8112 12.3680 -10.6968 -6.6675

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