GENERAL INFO

Title: 000150786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1120.07477455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1731 -2.6206 0.6153 4.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5090 -153.9854 -158.0200 8.4007 -0.7584 2.6903

JOB |

Energies

Energy Value Units
SCF Done: -1120.07452126 Eh
Zero-point correction 0.516015 Eh
Thermal correction to Energy 0.540744 Eh
Thermal correction to Enthalpy 0.541688 Eh
Thermal correction to Gibbs Free Energy 0.464536 Eh
Sum of electronic and zero-point Energies -1119.558506 Eh
Sum of electronic and thermal Energies -1119.533777 Eh
Sum of electronic and thermal Enthalpies -1119.532833 Eh
Sum of electronic and thermal Free Energies -1119.609986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1449 2.7132 0.2606 4.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6237 -155.0797 -157.2606 8.7618 -0.4795 -2.9824

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