GENERAL INFO

Title: 000014666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 O 1
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: -817.321143764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7870 -0.7460 0.6282 2.0358

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0363 -127.1164 -120.4030 -1.0999 4.0621 -1.1420

JOB |

Energies

Energy Value Units
SCF Done: -817.321145506 Eh
Zero-point correction 0.472376 Eh
Thermal correction to Energy 0.491351 Eh
Thermal correction to Enthalpy 0.492295 Eh
Thermal correction to Gibbs Free Energy 0.427958 Eh
Sum of electronic and zero-point Energies -816.848769 Eh
Sum of electronic and thermal Energies -816.829794 Eh
Sum of electronic and thermal Enthalpies -816.828850 Eh
Sum of electronic and thermal Free Energies -816.893188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7954 0.7443 0.6063 2.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9781 -127.0922 -120.5161 -1.1251 -4.0085 1.1604

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