GENERAL INFO

Title: 000289454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30O3
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: -966.419242740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5395 -1.1498 -2.6684 2.9552

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0349 -135.2592 -131.8325 -3.5818 -8.1130 2.4296

JOB |

Energies

Energy Value Units
SCF Done: -966.419227275 Eh
Zero-point correction 0.450591 Eh
Thermal correction to Energy 0.475984 Eh
Thermal correction to Enthalpy 0.476928 Eh
Thermal correction to Gibbs Free Energy 0.390331 Eh
Sum of electronic and zero-point Energies -965.968636 Eh
Sum of electronic and thermal Energies -965.943243 Eh
Sum of electronic and thermal Enthalpies -965.942299 Eh
Sum of electronic and thermal Free Energies -966.028896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7245 -2.8647 -0.0111 2.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1730 -129.0980 -136.4891 8.7357 0.1800 0.0324

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