GENERAL INFO

Title: 000002969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 2
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: -542.809939084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5007 1.4327 0.0619 1.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6007 -82.2408 -74.2447 -6.0695 -0.2604 -0.3474

JOB |

Energies

Energy Value Units
SCF Done: -542.809946648 Eh
Zero-point correction 0.283286 Eh
Thermal correction to Energy 0.298799 Eh
Thermal correction to Enthalpy 0.299743 Eh
Thermal correction to Gibbs Free Energy 0.238022 Eh
Sum of electronic and zero-point Energies -542.526661 Eh
Sum of electronic and thermal Energies -542.511148 Eh
Sum of electronic and thermal Enthalpies -542.510204 Eh
Sum of electronic and thermal Free Energies -542.571925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4967 -1.4354 0.0053 1.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6685 -82.3292 -74.2298 -6.2070 0.0205 0.0282

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