GENERAL INFO

Title: 000138644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71931
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: -502.351476204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4958 -1.6333 -1.3488 2.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2352 -71.5830 -70.9139 -2.0287 -0.3398 -4.7217

JOB |

Energies

Energy Value Units
SCF Done: -502.351492393 Eh
Zero-point correction 0.237819 Eh
Thermal correction to Energy 0.248626 Eh
Thermal correction to Enthalpy 0.249570 Eh
Thermal correction to Gibbs Free Energy 0.202173 Eh
Sum of electronic and zero-point Energies -502.113674 Eh
Sum of electronic and thermal Energies -502.102866 Eh
Sum of electronic and thermal Enthalpies -502.101922 Eh
Sum of electronic and thermal Free Energies -502.149319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3101 1.6718 -1.3574 2.1757

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9408 -72.0075 -70.9487 -0.7768 -0.1977 4.8010

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