GENERAL INFO

Title: 000094173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -465.199763283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7539 1.2616 0.2588 1.4923

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0650 -69.5323 -67.3873 5.0087 0.4542 -1.3914

JOB |

Energies

Energy Value Units
SCF Done: -465.199788550 Eh
Zero-point correction 0.235736 Eh
Thermal correction to Energy 0.246754 Eh
Thermal correction to Enthalpy 0.247698 Eh
Thermal correction to Gibbs Free Energy 0.200559 Eh
Sum of electronic and zero-point Energies -464.964052 Eh
Sum of electronic and thermal Energies -464.953035 Eh
Sum of electronic and thermal Enthalpies -464.952091 Eh
Sum of electronic and thermal Free Energies -464.999230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7684 1.2646 0.1941 1.4924

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2070 -69.5559 -67.2752 5.1010 0.2808 -1.2459

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