GENERAL INFO

Title: 000287968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O2
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: -502.326152465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2648 0.5730 -0.6251 0.8884

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0166 -73.0049 -67.1236 -0.5371 0.5784 -3.4202

JOB |

Energies

Energy Value Units
SCF Done: -502.326156274 Eh
Zero-point correction 0.238747 Eh
Thermal correction to Energy 0.248899 Eh
Thermal correction to Enthalpy 0.249843 Eh
Thermal correction to Gibbs Free Energy 0.203614 Eh
Sum of electronic and zero-point Energies -502.087409 Eh
Sum of electronic and thermal Energies -502.077257 Eh
Sum of electronic and thermal Enthalpies -502.076313 Eh
Sum of electronic and thermal Free Energies -502.122542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2715 -0.5781 0.6174 0.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0104 -72.9402 -67.2138 0.4675 -0.5439 -3.4713

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