GENERAL INFO

Title: 000245230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H32O2
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: -892.466881536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3789 -0.0203 -0.0809 0.3880

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4345 -130.5460 -129.0009 -16.4445 -10.2914 -1.1109

JOB |

Energies

Energy Value Units
SCF Done: -892.466851333 Eh
Zero-point correction 0.476951 Eh
Thermal correction to Energy 0.496813 Eh
Thermal correction to Enthalpy 0.497757 Eh
Thermal correction to Gibbs Free Energy 0.431570 Eh
Sum of electronic and zero-point Energies -891.989900 Eh
Sum of electronic and thermal Energies -891.970038 Eh
Sum of electronic and thermal Enthalpies -891.969094 Eh
Sum of electronic and thermal Free Energies -892.035281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3783 -0.0206 -0.0836 0.3880

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1541 -130.6492 -129.1625 -16.3221 -10.5947 -1.2784

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