GENERAL INFO

Title: 000039180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 34 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: -1158.13673474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5994 -2.0181 2.0739 3.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8205 -148.4011 -162.4265 -11.7337 17.5185 0.8767

JOB |

Energies

Energy Value Units
SCF Done: -1158.13670724 Eh
Zero-point correction 0.514913 Eh
Thermal correction to Energy 0.545179 Eh
Thermal correction to Enthalpy 0.546123 Eh
Thermal correction to Gibbs Free Energy 0.448990 Eh
Sum of electronic and zero-point Energies -1157.621794 Eh
Sum of electronic and thermal Energies -1157.591528 Eh
Sum of electronic and thermal Enthalpies -1157.590584 Eh
Sum of electronic and thermal Free Energies -1157.687717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7010 1.9427 2.0156 3.8900

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5463 -147.1341 -162.4131 -12.0938 -17.8334 -0.3621

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