GENERAL INFO

Title: 000065541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -965.206169657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8285 0.7798 -1.6996 4.2608

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0096 -136.5901 -130.7787 9.2602 -14.1894 4.6180

JOB |

Energies

Energy Value Units
SCF Done: -965.206187384 Eh
Zero-point correction 0.433210 Eh
Thermal correction to Energy 0.454341 Eh
Thermal correction to Enthalpy 0.455285 Eh
Thermal correction to Gibbs Free Energy 0.385509 Eh
Sum of electronic and zero-point Energies -964.772978 Eh
Sum of electronic and thermal Energies -964.751846 Eh
Sum of electronic and thermal Enthalpies -964.750902 Eh
Sum of electronic and thermal Free Energies -964.820679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8323 -0.8164 1.6742 4.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7475 -136.8188 -130.5409 -9.7179 14.0812 4.5564

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