GENERAL INFO

Title: 000294444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H34O4
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: -1081.99275211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3441 -2.6246 1.2300 3.7278

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3810 -153.7548 -159.6483 -4.9063 12.3945 -7.4076

JOB |

Energies

Energy Value Units
SCF Done: -1081.99266263 Eh
Zero-point correction 0.497834 Eh
Thermal correction to Energy 0.526296 Eh
Thermal correction to Enthalpy 0.527241 Eh
Thermal correction to Gibbs Free Energy 0.433689 Eh
Sum of electronic and zero-point Energies -1081.494829 Eh
Sum of electronic and thermal Energies -1081.466366 Eh
Sum of electronic and thermal Enthalpies -1081.465422 Eh
Sum of electronic and thermal Free Energies -1081.558974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2088 -2.6029 -1.4970 3.7276

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5322 -154.8715 -158.8542 3.8060 11.8641 7.9409

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