GENERAL INFO

Title: 000210324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -1039.19964445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5845 -2.1751 0.6200 3.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3164 -137.8868 -132.1724 -10.8681 5.8090 5.3997

JOB |

Energies

Energy Value Units
SCF Done: -1039.19954638 Eh
Zero-point correction 0.409790 Eh
Thermal correction to Energy 0.432494 Eh
Thermal correction to Enthalpy 0.433438 Eh
Thermal correction to Gibbs Free Energy 0.355182 Eh
Sum of electronic and zero-point Energies -1038.789756 Eh
Sum of electronic and thermal Energies -1038.767052 Eh
Sum of electronic and thermal Enthalpies -1038.766108 Eh
Sum of electronic and thermal Free Energies -1038.844364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5642 -2.0496 -1.0101 3.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5157 -136.1431 -134.3380 9.5300 7.5523 -6.2893

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