GENERAL INFO

Title: 000104679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87037
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: -502.344870408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5342 1.5170 -0.1935 1.6199

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5395 -71.6669 -67.9893 -4.2012 0.1583 0.7317

JOB |

Energies

Energy Value Units
SCF Done: -502.344905122 Eh
Zero-point correction 0.231496 Eh
Thermal correction to Energy 0.245537 Eh
Thermal correction to Enthalpy 0.246481 Eh
Thermal correction to Gibbs Free Energy 0.189454 Eh
Sum of electronic and zero-point Energies -502.113409 Eh
Sum of electronic and thermal Energies -502.099369 Eh
Sum of electronic and thermal Enthalpies -502.098424 Eh
Sum of electronic and thermal Free Energies -502.155451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5270 -1.5319 0.0090 1.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4845 -71.7756 -67.8701 -4.4081 0.1588 0.0100

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