GENERAL INFO

Title: 000144907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79710
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: -502.338412256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3046 -1.6260 0.5885 1.7559

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3229 -72.0601 -68.5780 3.3513 -1.8246 1.4746

JOB |

Energies

Energy Value Units
SCF Done: -502.338437432 Eh
Zero-point correction 0.232034 Eh
Thermal correction to Energy 0.245889 Eh
Thermal correction to Enthalpy 0.246833 Eh
Thermal correction to Gibbs Free Energy 0.189767 Eh
Sum of electronic and zero-point Energies -502.106403 Eh
Sum of electronic and thermal Energies -502.092548 Eh
Sum of electronic and thermal Enthalpies -502.091604 Eh
Sum of electronic and thermal Free Energies -502.148671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3148 -1.7247 -0.0992 1.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2554 -72.8797 -68.0003 -3.7144 -1.1462 -0.0822

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