GENERAL INFO

Title: 000080504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50616
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: -502.361581480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0820 1.5198 -0.5274 1.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9649 -71.4216 -66.4241 -5.0275 3.0862 1.3760

JOB |

Energies

Energy Value Units
SCF Done: -502.361525255 Eh
Zero-point correction 0.234687 Eh
Thermal correction to Energy 0.246169 Eh
Thermal correction to Enthalpy 0.247113 Eh
Thermal correction to Gibbs Free Energy 0.196295 Eh
Sum of electronic and zero-point Energies -502.126838 Eh
Sum of electronic and thermal Energies -502.115356 Eh
Sum of electronic and thermal Enthalpies -502.114412 Eh
Sum of electronic and thermal Free Energies -502.165230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0226 -0.1403 -1.6410 1.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3934 -66.3191 -71.9405 0.5089 -5.4175 -0.7868

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