GENERAL INFO

Title: 000091983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58724
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: -465.192733834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5667 -0.8059 1.7042 2.4512

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5587 -65.4130 -69.7311 -5.5302 5.8073 3.7485

JOB |

Energies

Energy Value Units
SCF Done: -465.192690394 Eh
Zero-point correction 0.235528 Eh
Thermal correction to Energy 0.246959 Eh
Thermal correction to Enthalpy 0.247903 Eh
Thermal correction to Gibbs Free Energy 0.199405 Eh
Sum of electronic and zero-point Energies -464.957162 Eh
Sum of electronic and thermal Energies -464.945731 Eh
Sum of electronic and thermal Enthalpies -464.944787 Eh
Sum of electronic and thermal Free Energies -464.993285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5145 0.8556 1.7272 2.4513

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0357 -65.7337 -69.9111 -5.5970 -5.6722 -4.0182

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