GENERAL INFO

Title: 000096222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64479
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: -465.243050750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0292 -3.2920 -1.0424 3.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9788 -74.1075 -68.0421 6.0865 0.9875 -2.6023

JOB |

Energies

Energy Value Units
SCF Done: -465.243041511 Eh
Zero-point correction 0.236096 Eh
Thermal correction to Energy 0.248037 Eh
Thermal correction to Enthalpy 0.248981 Eh
Thermal correction to Gibbs Free Energy 0.196648 Eh
Sum of electronic and zero-point Energies -465.006945 Eh
Sum of electronic and thermal Energies -464.995005 Eh
Sum of electronic and thermal Enthalpies -464.994060 Eh
Sum of electronic and thermal Free Energies -465.046394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7342 -3.5233 0.1718 3.6031

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1542 -76.4937 -67.1844 5.2867 -1.1225 0.7064

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