GENERAL INFO

Title: 000230164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H36O2
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: -894.813804566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8662 0.5022 1.6029 2.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8235 -135.2829 -134.1207 -4.7593 -4.3711 -3.1371

JOB |

Energies

Energy Value Units
SCF Done: -894.813827278 Eh
Zero-point correction 0.511170 Eh
Thermal correction to Energy 0.537502 Eh
Thermal correction to Enthalpy 0.538446 Eh
Thermal correction to Gibbs Free Energy 0.450899 Eh
Sum of electronic and zero-point Energies -894.302657 Eh
Sum of electronic and thermal Energies -894.276325 Eh
Sum of electronic and thermal Enthalpies -894.275381 Eh
Sum of electronic and thermal Free Energies -894.362928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8697 0.5353 -1.5881 2.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8905 -135.6230 -133.8495 4.7634 -4.1460 3.1614

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