GENERAL INFO

Title: 000103547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 36 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: -894.817191714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3833 0.4492 0.1492 0.6091

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2247 -134.5401 -132.6043 -3.4913 -3.0333 -4.1737

JOB |

Energies

Energy Value Units
SCF Done: -894.817164196 Eh
Zero-point correction 0.514571 Eh
Thermal correction to Energy 0.539984 Eh
Thermal correction to Enthalpy 0.540928 Eh
Thermal correction to Gibbs Free Energy 0.454531 Eh
Sum of electronic and zero-point Energies -894.302594 Eh
Sum of electronic and thermal Energies -894.277181 Eh
Sum of electronic and thermal Enthalpies -894.276236 Eh
Sum of electronic and thermal Free Energies -894.362633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3750 0.4581 -0.1433 0.6091

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1509 -134.7131 -132.5040 3.4317 -2.9658 4.1906

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