GENERAL INFO

Title: 000160789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101897
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: -964.013629960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7628 0.2912 1.8750 2.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3255 -131.6609 -130.5898 -6.4586 -11.0260 2.2241

JOB |

Energies

Energy Value Units
SCF Done: -964.013643974 Eh
Zero-point correction 0.410822 Eh
Thermal correction to Energy 0.431283 Eh
Thermal correction to Enthalpy 0.432227 Eh
Thermal correction to Gibbs Free Energy 0.363060 Eh
Sum of electronic and zero-point Energies -963.602822 Eh
Sum of electronic and thermal Energies -963.582361 Eh
Sum of electronic and thermal Enthalpies -963.581417 Eh
Sum of electronic and thermal Free Energies -963.650584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7581 -0.3443 1.8706 2.5901

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3370 -131.8074 -130.7497 -7.4839 11.1244 -2.0451

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