GENERAL INFO

Title: 000110452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 O 2
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: -892.405235168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0356 -0.3124 -0.1320 0.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5577 -124.7082 -129.9782 2.4886 0.2171 1.0807

JOB |

Energies

Energy Value Units
SCF Done: -892.405141027 Eh
Zero-point correction 0.462566 Eh
Thermal correction to Energy 0.488057 Eh
Thermal correction to Enthalpy 0.489001 Eh
Thermal correction to Gibbs Free Energy 0.406453 Eh
Sum of electronic and zero-point Energies -891.942575 Eh
Sum of electronic and thermal Energies -891.917084 Eh
Sum of electronic and thermal Enthalpies -891.916140 Eh
Sum of electronic and thermal Free Energies -891.998688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0446 0.3002 0.1554 0.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7243 -124.7117 -129.8060 -2.5027 -0.2724 1.4342

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