GENERAL INFO

Title: 000065544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38485
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: -964.008511925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6155 -3.6022 -1.5581 4.7164

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1311 -123.1266 -136.1346 10.7792 -6.3033 -7.2307

JOB |

Energies

Energy Value Units
SCF Done: -964.008453439 Eh
Zero-point correction 0.410238 Eh
Thermal correction to Energy 0.430774 Eh
Thermal correction to Enthalpy 0.431718 Eh
Thermal correction to Gibbs Free Energy 0.362973 Eh
Sum of electronic and zero-point Energies -963.598215 Eh
Sum of electronic and thermal Energies -963.577680 Eh
Sum of electronic and thermal Enthalpies -963.576736 Eh
Sum of electronic and thermal Free Energies -963.645480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6272 3.6362 1.4560 4.7163

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2840 -123.6798 -135.8121 -10.5869 6.7417 -7.7033

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