GENERAL INFO

Title: 000102570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81938
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: -1156.95057681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1800 -2.9100 -1.6934 3.5677

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1160 -153.7385 -157.6065 -8.9769 -10.0542 -7.0128

JOB |

Energies

Energy Value Units
SCF Done: -1156.95052677 Eh
Zero-point correction 0.495907 Eh
Thermal correction to Energy 0.523765 Eh
Thermal correction to Enthalpy 0.524710 Eh
Thermal correction to Gibbs Free Energy 0.433246 Eh
Sum of electronic and zero-point Energies -1156.454619 Eh
Sum of electronic and thermal Energies -1156.426761 Eh
Sum of electronic and thermal Enthalpies -1156.425817 Eh
Sum of electronic and thermal Free Energies -1156.517281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1350 2.8822 -1.7709 3.5681

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9438 -153.3718 -158.8161 -9.3229 10.0270 7.4095

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