GENERAL INFO

Title: 000158112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -963.982158885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8882 -1.0045 1.7551 2.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6297 -121.0153 -134.6204 6.1870 -2.1095 -4.3004

JOB |

Energies

Energy Value Units
SCF Done: -963.982164648 Eh
Zero-point correction 0.402685 Eh
Thermal correction to Energy 0.427299 Eh
Thermal correction to Enthalpy 0.428243 Eh
Thermal correction to Gibbs Free Energy 0.346142 Eh
Sum of electronic and zero-point Energies -963.579480 Eh
Sum of electronic and thermal Energies -963.554866 Eh
Sum of electronic and thermal Enthalpies -963.553922 Eh
Sum of electronic and thermal Free Energies -963.636023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8687 1.1008 1.7060 2.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5388 -120.7706 -135.2173 6.4483 2.0170 3.3371

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