GENERAL INFO

Title: 000247288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28O3
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: -965.207740104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1153 1.6157 -1.3945 5.5427

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0615 -126.4142 -133.4189 10.2435 13.8034 -0.4798

JOB |

Energies

Energy Value Units
SCF Done: -965.207735040 Eh
Zero-point correction 0.433373 Eh
Thermal correction to Energy 0.454287 Eh
Thermal correction to Enthalpy 0.455231 Eh
Thermal correction to Gibbs Free Energy 0.386508 Eh
Sum of electronic and zero-point Energies -964.774362 Eh
Sum of electronic and thermal Energies -964.753448 Eh
Sum of electronic and thermal Enthalpies -964.752504 Eh
Sum of electronic and thermal Free Energies -964.821227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1192 1.5990 1.3997 5.5428

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3234 -126.3370 -133.3754 -10.3699 13.8405 0.5623

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