GENERAL INFO

Title: 000192007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 O 4
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: -1118.87721294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6561 0.9255 0.8291 2.9324

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4769 -145.4177 -156.4756 -17.7417 0.6684 2.7301

JOB |

Energies

Energy Value Units
SCF Done: -1118.87724036 Eh
Zero-point correction 0.488673 Eh
Thermal correction to Energy 0.515640 Eh
Thermal correction to Enthalpy 0.516584 Eh
Thermal correction to Gibbs Free Energy 0.431978 Eh
Sum of electronic and zero-point Energies -1118.388567 Eh
Sum of electronic and thermal Energies -1118.361601 Eh
Sum of electronic and thermal Enthalpies -1118.360656 Eh
Sum of electronic and thermal Free Energies -1118.445262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6523 0.9064 0.8622 2.9326

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2737 -145.8059 -156.3119 -17.7703 -0.1051 3.1206

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