GENERAL INFO

Title: 000291808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O2
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: -502.335382432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8514 0.4508 -0.6034 1.1367

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7618 -66.6542 -71.6128 -1.0912 3.9798 -1.1303

JOB |

Energies

Energy Value Units
SCF Done: -502.335476709 Eh
Zero-point correction 0.237012 Eh
Thermal correction to Energy 0.247670 Eh
Thermal correction to Enthalpy 0.248614 Eh
Thermal correction to Gibbs Free Energy 0.201477 Eh
Sum of electronic and zero-point Energies -502.098464 Eh
Sum of electronic and thermal Energies -502.087807 Eh
Sum of electronic and thermal Enthalpies -502.086863 Eh
Sum of electronic and thermal Free Energies -502.134000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8393 -0.5567 0.5264 1.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8748 -66.3581 -71.7941 1.8365 -3.8314 -0.3000

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