GENERAL INFO

Title: 000021003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14630
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: -465.256051316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5462 -3.0187 -0.1774 3.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0468 -75.8883 -65.1024 3.7332 -0.1459 -0.5684

JOB |

Energies

Energy Value Units
SCF Done: -465.256047392 Eh
Zero-point correction 0.238082 Eh
Thermal correction to Energy 0.248912 Eh
Thermal correction to Enthalpy 0.249857 Eh
Thermal correction to Gibbs Free Energy 0.199945 Eh
Sum of electronic and zero-point Energies -465.017966 Eh
Sum of electronic and thermal Energies -465.007135 Eh
Sum of electronic and thermal Enthalpies -465.006191 Eh
Sum of electronic and thermal Free Energies -465.056102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5846 -3.0151 0.0957 3.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9262 -76.0992 -65.0768 -3.6285 -0.2314 0.1682

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