GENERAL INFO

Title: 000183446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113335
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: -502.329097651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 -1.6323 0.2363 1.6493

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5291 -74.7978 -65.1110 -5.2420 -0.4997 0.4455

JOB |

Energies

Energy Value Units
SCF Done: -502.329105231 Eh
Zero-point correction 0.230797 Eh
Thermal correction to Energy 0.244066 Eh
Thermal correction to Enthalpy 0.245010 Eh
Thermal correction to Gibbs Free Energy 0.189828 Eh
Sum of electronic and zero-point Energies -502.098308 Eh
Sum of electronic and thermal Energies -502.085039 Eh
Sum of electronic and thermal Enthalpies -502.084095 Eh
Sum of electronic and thermal Free Energies -502.139277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0076 1.6115 0.3508 1.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5872 -74.7031 -65.2244 -5.3539 0.1957 -1.1961

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