GENERAL INFO

Title: 000023852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 1
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: -427.115219949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4623 -0.8536 -1.1394 2.0409

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0336 -62.1882 -60.7670 -5.8481 -5.4688 -0.1078

JOB |

Energies

Energy Value Units
SCF Done: -427.115238257 Eh
Zero-point correction 0.226328 Eh
Thermal correction to Energy 0.239435 Eh
Thermal correction to Enthalpy 0.240379 Eh
Thermal correction to Gibbs Free Energy 0.185890 Eh
Sum of electronic and zero-point Energies -426.888911 Eh
Sum of electronic and thermal Energies -426.875803 Eh
Sum of electronic and thermal Enthalpies -426.874859 Eh
Sum of electronic and thermal Free Energies -426.929348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4748 0.7816 -1.1744 2.0408

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7381 -61.8272 -60.8554 -5.5030 5.9248 -0.0115

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