GENERAL INFO

Title: 000107561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84932
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: -465.249601817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8822 4.1815 0.9098 4.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2062 -76.8010 -67.4563 -1.2374 1.0362 -2.9865

JOB |

Energies

Energy Value Units
SCF Done: -465.249624874 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 0.197892 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 -465.051733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9464 -4.1763 -0.7895 4.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0817 -77.3469 -67.3261 1.3682 -1.0216 -2.8254

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