GENERAL INFO

Title: 000158854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1156.82274825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9761 2.6824 2.0823 3.9289

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2661 -161.5082 -160.9709 0.1272 -6.8441 8.3990

JOB |

Energies

Energy Value Units
SCF Done: -1156.82268701 Eh
Zero-point correction 0.494725 Eh
Thermal correction to Energy 0.520516 Eh
Thermal correction to Enthalpy 0.521460 Eh
Thermal correction to Gibbs Free Energy 0.440356 Eh
Sum of electronic and zero-point Energies -1156.327962 Eh
Sum of electronic and thermal Energies -1156.302171 Eh
Sum of electronic and thermal Enthalpies -1156.301227 Eh
Sum of electronic and thermal Free Energies -1156.382331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0095 -2.8231 1.8517 3.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7174 -160.5637 -161.8089 -0.5008 6.8073 -8.4046

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