GENERAL INFO

Title: 000036819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62852
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: -963.969237969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2387 -2.6037 -0.8937 3.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3692 -133.2567 -119.5928 5.2951 6.9933 1.1401

JOB |

Energies

Energy Value Units
SCF Done: -963.969237586 Eh
Zero-point correction 0.402092 Eh
Thermal correction to Energy 0.427073 Eh
Thermal correction to Enthalpy 0.428018 Eh
Thermal correction to Gibbs Free Energy 0.341917 Eh
Sum of electronic and zero-point Energies -963.567146 Eh
Sum of electronic and thermal Energies -963.542164 Eh
Sum of electronic and thermal Enthalpies -963.541220 Eh
Sum of electronic and thermal Free Energies -963.627321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3327 1.4098 -2.3125 3.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7592 -122.6318 -132.6811 -5.8221 4.9479 3.1044

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