GENERAL INFO

Title: 000061362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 O 1
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: -465.249601262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8820 4.1810 -0.9128 4.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2067 -76.7971 -67.4606 -1.2374 -1.0352 2.9948

JOB |

Energies

Energy Value Units
SCF Done: -465.249624827 Eh
Zero-point correction 0.235347 Eh
Thermal correction to Energy 0.247326 Eh
Thermal correction to Enthalpy 0.248271 Eh
Thermal correction to Gibbs Free Energy 0.197891 Eh
Sum of electronic and zero-point Energies -465.014278 Eh
Sum of electronic and thermal Energies -465.002299 Eh
Sum of electronic and thermal Enthalpies -465.001354 Eh
Sum of electronic and thermal Free Energies -465.051734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9463 -4.1764 -0.7898 4.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0820 -77.3468 -67.3262 -1.3678 1.0216 -2.8264

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