GENERAL INFO

Title: 000032683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19379
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: -502.240094254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 -2.9746 0.0505 2.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9289 -67.2594 -63.5352 -0.1147 -7.9893 0.0609

JOB |

Energies

Energy Value Units
SCF Done: -502.240094340 Eh
Zero-point correction 0.232275 Eh
Thermal correction to Energy 0.245206 Eh
Thermal correction to Enthalpy 0.246150 Eh
Thermal correction to Gibbs Free Energy 0.189956 Eh
Sum of electronic and zero-point Energies -502.007820 Eh
Sum of electronic and thermal Energies -501.994889 Eh
Sum of electronic and thermal Enthalpies -501.993945 Eh
Sum of electronic and thermal Free Energies -502.050139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 2.9750 0.0148 2.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9751 -67.3213 -63.4881 -0.0177 7.8720 -0.0256

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