GENERAL INFO

Title: 000171260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108076
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: -1158.13526734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0129 1.2306 -2.3517 4.0153

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5150 -142.8524 -165.0532 3.7153 -14.5641 -3.2706

JOB |

Energies

Energy Value Units
SCF Done: -1158.13524286 Eh
Zero-point correction 0.514535 Eh
Thermal correction to Energy 0.544012 Eh
Thermal correction to Enthalpy 0.544956 Eh
Thermal correction to Gibbs Free Energy 0.450628 Eh
Sum of electronic and zero-point Energies -1157.620708 Eh
Sum of electronic and thermal Energies -1157.591231 Eh
Sum of electronic and thermal Enthalpies -1157.590286 Eh
Sum of electronic and thermal Free Energies -1157.684615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0608 -1.0271 2.3877 4.0155

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0167 -142.4740 -165.0297 -2.4271 14.9613 -4.7470

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