GENERAL INFO

Title: 000081788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52731
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: -502.334543438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8867 -2.1391 -0.1194 2.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9601 -72.3933 -68.7614 3.6127 0.2601 -0.2458

JOB |

Energies

Energy Value Units
SCF Done: -502.334529083 Eh
Zero-point correction 0.231538 Eh
Thermal correction to Energy 0.245242 Eh
Thermal correction to Enthalpy 0.246186 Eh
Thermal correction to Gibbs Free Energy 0.189706 Eh
Sum of electronic and zero-point Energies -502.102991 Eh
Sum of electronic and thermal Energies -502.089287 Eh
Sum of electronic and thermal Enthalpies -502.088343 Eh
Sum of electronic and thermal Free Energies -502.144823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8380 2.1616 0.0330 2.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9710 -72.6419 -68.7459 -3.5188 -0.1608 -0.0727

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