GENERAL INFO

Title: 000234464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30O2
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: -891.276915863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1514 -0.1967 -0.3740 2.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1471 -126.0888 -126.3534 18.9127 -5.5013 -0.3887

JOB |

Energies

Energy Value Units
SCF Done: -891.276950778 Eh
Zero-point correction 0.452432 Eh
Thermal correction to Energy 0.472250 Eh
Thermal correction to Enthalpy 0.473194 Eh
Thermal correction to Gibbs Free Energy 0.406611 Eh
Sum of electronic and zero-point Energies -890.824519 Eh
Sum of electronic and thermal Energies -890.804701 Eh
Sum of electronic and thermal Enthalpies -890.803757 Eh
Sum of electronic and thermal Free Energies -890.870340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1526 -0.2087 -0.3613 2.1927

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1209 -126.3514 -126.4171 19.3166 -5.6946 -0.2230

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