GENERAL INFO

Title: 000247667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149813
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: -502.357022433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5202 -0.7398 1.1496 1.4627

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2675 -67.4022 -70.2312 -0.9673 -1.7388 2.4483

JOB |

Energies

Energy Value Units
SCF Done: -502.356983657 Eh
Zero-point correction 0.235011 Eh
Thermal correction to Energy 0.246591 Eh
Thermal correction to Enthalpy 0.247535 Eh
Thermal correction to Gibbs Free Energy 0.194974 Eh
Sum of electronic and zero-point Energies -502.121973 Eh
Sum of electronic and thermal Energies -502.110393 Eh
Sum of electronic and thermal Enthalpies -502.109449 Eh
Sum of electronic and thermal Free Energies -502.162009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5705 0.9002 -1.0020 1.4628

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2479 -68.2086 -69.8541 0.9934 1.2395 2.8992

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