GENERAL INFO

Title: 000080503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50604
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: -502.359322001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8340 1.3031 -0.9634 1.8226

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0012 -70.8940 -67.5414 -2.4002 1.6904 2.9323

JOB |

Energies

Energy Value Units
SCF Done: -502.359311064 Eh
Zero-point correction 0.234720 Eh
Thermal correction to Energy 0.246528 Eh
Thermal correction to Enthalpy 0.247472 Eh
Thermal correction to Gibbs Free Energy 0.194085 Eh
Sum of electronic and zero-point Energies -502.124591 Eh
Sum of electronic and thermal Energies -502.112783 Eh
Sum of electronic and thermal Enthalpies -502.111839 Eh
Sum of electronic and thermal Free Energies -502.165226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8181 -1.3508 0.9096 1.8225

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8616 -71.1561 -67.3284 2.2172 -1.5711 2.8180

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