GENERAL INFO

Title: 000094648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61624
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: -465.178602828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3491 1.3101 -0.9340 2.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1384 -67.3820 -65.7962 3.8450 -4.3264 3.6167

JOB |

Energies

Energy Value Units
SCF Done: -465.178570559 Eh
Zero-point correction 0.231357 Eh
Thermal correction to Energy 0.244713 Eh
Thermal correction to Enthalpy 0.245657 Eh
Thermal correction to Gibbs Free Energy 0.190561 Eh
Sum of electronic and zero-point Energies -464.947213 Eh
Sum of electronic and thermal Energies -464.933858 Eh
Sum of electronic and thermal Enthalpies -464.932914 Eh
Sum of electronic and thermal Free Energies -464.988010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3327 1.0490 1.2384 2.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8297 -65.7307 -67.6785 -2.6473 -5.1576 -3.6610

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