GENERAL INFO

Title: 000011303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 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: -891.279042062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3363 0.7594 3.1695 4.6640

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7534 -128.3079 -131.0540 1.8086 -1.6676 -6.7062

JOB |

Energies

Energy Value Units
SCF Done: -891.279022068 Eh
Zero-point correction 0.453026 Eh
Thermal correction to Energy 0.472929 Eh
Thermal correction to Enthalpy 0.473873 Eh
Thermal correction to Gibbs Free Energy 0.407023 Eh
Sum of electronic and zero-point Energies -890.825996 Eh
Sum of electronic and thermal Energies -890.806094 Eh
Sum of electronic and thermal Enthalpies -890.805149 Eh
Sum of electronic and thermal Free Energies -890.871999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3074 0.9710 3.1420 4.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1513 -128.8553 -130.4870 1.2343 -1.8180 -6.8670

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