GENERAL INFO

Title: 000102030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 O 3
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: -965.198114706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4384 -1.4592 0.7620 2.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8275 -136.6827 -131.0362 -9.2253 -17.4556 0.9503

JOB |

Energies

Energy Value Units
SCF Done: -965.198057745 Eh
Zero-point correction 0.432977 Eh
Thermal correction to Energy 0.454031 Eh
Thermal correction to Enthalpy 0.454975 Eh
Thermal correction to Gibbs Free Energy 0.384953 Eh
Sum of electronic and zero-point Energies -964.765081 Eh
Sum of electronic and thermal Energies -964.744027 Eh
Sum of electronic and thermal Enthalpies -964.743083 Eh
Sum of electronic and thermal Free Energies -964.813104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4817 -1.4155 0.7612 2.1859

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8132 -137.1744 -130.7311 -9.6856 -17.2330 0.6354

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