GENERAL INFO

Title: 000166278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -540.359085578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4715 1.4949 -0.3719 1.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6305 -79.5528 -68.9744 -6.4834 1.2485 1.2533

JOB |

Energies

Energy Value Units
SCF Done: -540.359089776 Eh
Zero-point correction 0.235953 Eh
Thermal correction to Energy 0.250825 Eh
Thermal correction to Enthalpy 0.251769 Eh
Thermal correction to Gibbs Free Energy 0.190234 Eh
Sum of electronic and zero-point Energies -540.123137 Eh
Sum of electronic and thermal Energies -540.108265 Eh
Sum of electronic and thermal Enthalpies -540.107320 Eh
Sum of electronic and thermal Free Energies -540.168856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4769 1.4984 0.3503 1.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6898 -79.7401 -68.9492 6.2602 1.1055 -1.1351

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