GENERAL INFO

Title: 000249286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O
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: -465.136881754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2617 1.5000 0.7153 2.8066

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3149 -72.8480 -65.5207 -5.0187 -3.2232 -1.1709

JOB |

Energies

Energy Value Units
SCF Done: -465.136846396 Eh
Zero-point correction 0.233396 Eh
Thermal correction to Energy 0.245237 Eh
Thermal correction to Enthalpy 0.246182 Eh
Thermal correction to Gibbs Free Energy 0.196946 Eh
Sum of electronic and zero-point Energies -464.903451 Eh
Sum of electronic and thermal Energies -464.891609 Eh
Sum of electronic and thermal Enthalpies -464.890665 Eh
Sum of electronic and thermal Free Energies -464.939900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1465 -1.6368 0.7675 2.8064

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8196 -73.5631 -65.4832 -4.8903 3.1626 1.9204

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