GENERAL INFO

Title: 000045056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -467.645728297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8149 1.5107 0.7595 1.8770

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4184 -76.0899 -70.9089 2.9893 -0.9483 -2.7515

JOB |

Energies

Energy Value Units
SCF Done: -467.645739337 Eh
Zero-point correction 0.281027 Eh
Thermal correction to Energy 0.293916 Eh
Thermal correction to Enthalpy 0.294860 Eh
Thermal correction to Gibbs Free Energy 0.242863 Eh
Sum of electronic and zero-point Energies -467.364712 Eh
Sum of electronic and thermal Energies -467.351823 Eh
Sum of electronic and thermal Enthalpies -467.350879 Eh
Sum of electronic and thermal Free Energies -467.402877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8075 -1.4807 0.8239 1.8770

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4155 -75.9081 -71.2490 3.0272 0.7639 3.0401

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