GENERAL INFO

Title: 000192840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 O 1
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: -814.895440410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0192 -1.1294 0.9440 1.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7356 -121.8528 -123.1407 5.4465 -6.4565 1.4929

JOB |

Energies

Energy Value Units
SCF Done: -814.895452842 Eh
Zero-point correction 0.425144 Eh
Thermal correction to Energy 0.443850 Eh
Thermal correction to Enthalpy 0.444794 Eh
Thermal correction to Gibbs Free Energy 0.380711 Eh
Sum of electronic and zero-point Energies -814.470309 Eh
Sum of electronic and thermal Energies -814.451603 Eh
Sum of electronic and thermal Enthalpies -814.450659 Eh
Sum of electronic and thermal Free Energies -814.514742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0261 1.1335 -0.9315 1.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8758 -121.8382 -123.1555 -5.3577 6.3275 1.4922

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