GENERAL INFO

Title: 000159365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96555
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: -967.372104629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3090 0.4998 -0.0001 5.3325

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0664 -133.1170 -139.9038 -2.8050 20.2223 -0.6021

JOB |

Energies

Energy Value Units
SCF Done: -967.372101076 Eh
Zero-point correction 0.465542 Eh
Thermal correction to Energy 0.486124 Eh
Thermal correction to Enthalpy 0.487068 Eh
Thermal correction to Gibbs Free Energy 0.417549 Eh
Sum of electronic and zero-point Energies -966.906559 Eh
Sum of electronic and thermal Energies -966.885978 Eh
Sum of electronic and thermal Enthalpies -966.885033 Eh
Sum of electronic and thermal Free Energies -966.954552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3101 0.4862 0.0241 5.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8002 -133.0824 -140.1105 2.7352 20.4716 0.6046

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