GENERAL INFO

Title: 000006651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3468
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: -542.794935421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4478 -0.0454 2.1299 4.0529

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8898 -75.5694 -77.1777 -0.1168 6.4977 0.0442

JOB |

Energies

Energy Value Units
SCF Done: -542.794934991 Eh
Zero-point correction 0.283523 Eh
Thermal correction to Energy 0.297576 Eh
Thermal correction to Enthalpy 0.298520 Eh
Thermal correction to Gibbs Free Energy 0.244594 Eh
Sum of electronic and zero-point Energies -542.511412 Eh
Sum of electronic and thermal Energies -542.497359 Eh
Sum of electronic and thermal Enthalpies -542.496415 Eh
Sum of electronic and thermal Free Energies -542.550341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4502 -0.0005 -2.1264 4.0529

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1068 -75.5682 -77.1454 0.0400 6.5499 -0.0012

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