GENERAL INFO

Title: 000180438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109509
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: -965.169702315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8494 -5.2518 0.6396 6.5428

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0496 -143.3713 -135.0823 0.0293 -7.2840 0.4982

JOB |

Energies

Energy Value Units
SCF Done: -965.169688056 Eh
Zero-point correction 0.429747 Eh
Thermal correction to Energy 0.452070 Eh
Thermal correction to Enthalpy 0.453014 Eh
Thermal correction to Gibbs Free Energy 0.380349 Eh
Sum of electronic and zero-point Energies -964.739941 Eh
Sum of electronic and thermal Energies -964.717618 Eh
Sum of electronic and thermal Enthalpies -964.716674 Eh
Sum of electronic and thermal Free Energies -964.789339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7848 -5.3169 -0.4624 6.5427

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4195 -144.0246 -135.0069 -0.6005 -7.1229 -0.0880

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