GENERAL INFO

Title: 000298390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187533
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: -465.171774431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2934 -0.0103 3.0258 3.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3981 -60.8975 -73.6001 1.9621 4.3681 3.5035

JOB |

Energies

Energy Value Units
SCF Done: -465.171768450 Eh
Zero-point correction 0.231123 Eh
Thermal correction to Energy 0.245197 Eh
Thermal correction to Enthalpy 0.246141 Eh
Thermal correction to Gibbs Free Energy 0.188478 Eh
Sum of electronic and zero-point Energies -464.940645 Eh
Sum of electronic and thermal Energies -464.926571 Eh
Sum of electronic and thermal Enthalpies -464.925627 Eh
Sum of electronic and thermal Free Energies -464.983290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2935 -0.0753 -3.0249 3.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6144 -60.8752 -73.4600 -1.5502 4.4795 -4.1947

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