GENERAL INFO

Title: 000117910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108661
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: -427.176221720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1414 -2.6509 1.2855 3.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1832 -64.4520 -61.4010 -9.8571 5.9680 0.4977

JOB |

Energies

Energy Value Units
SCF Done: -427.176225716 Eh
Zero-point correction 0.226315 Eh
Thermal correction to Energy 0.239415 Eh
Thermal correction to Enthalpy 0.240359 Eh
Thermal correction to Gibbs Free Energy 0.184712 Eh
Sum of electronic and zero-point Energies -426.949910 Eh
Sum of electronic and thermal Energies -426.936811 Eh
Sum of electronic and thermal Enthalpies -426.935867 Eh
Sum of electronic and thermal Free Energies -426.991514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1328 2.7073 1.1704 3.1595

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2793 -64.8111 -61.3720 -10.3636 -5.6195 -0.4409

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