GENERAL INFO

Title: 000249199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O2
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: -540.346058162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0122 -1.4981 0.0884 1.5007

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4206 -78.9769 -70.8913 -1.2155 -4.0118 0.0994

JOB |

Energies

Energy Value Units
SCF Done: -540.346090123 Eh
Zero-point correction 0.236707 Eh
Thermal correction to Energy 0.251052 Eh
Thermal correction to Enthalpy 0.251996 Eh
Thermal correction to Gibbs Free Energy 0.192349 Eh
Sum of electronic and zero-point Energies -540.109383 Eh
Sum of electronic and thermal Energies -540.095038 Eh
Sum of electronic and thermal Enthalpies -540.094094 Eh
Sum of electronic and thermal Free Energies -540.153741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0762 -1.4557 0.3561 1.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4368 -78.3362 -71.8657 0.0084 -1.9188 0.7796

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