GENERAL INFO

Title: 000193960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -502.341232023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0263 0.0504 -1.4562 1.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3232 -64.2190 -70.2609 1.9956 -2.7226 -1.2971

JOB |

Energies

Energy Value Units
SCF Done: -502.341152766 Eh
Zero-point correction 0.231733 Eh
Thermal correction to Energy 0.245396 Eh
Thermal correction to Enthalpy 0.246340 Eh
Thermal correction to Gibbs Free Energy 0.189726 Eh
Sum of electronic and zero-point Energies -502.109419 Eh
Sum of electronic and thermal Energies -502.095757 Eh
Sum of electronic and thermal Enthalpies -502.094813 Eh
Sum of electronic and thermal Free Energies -502.151426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0910 0.0364 1.4089 1.7823

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7368 -63.7763 -70.2947 -1.4792 -2.4720 1.3029

Report data Creative Commons License
This HTML file Creative Commons License