GENERAL INFO

Title: 000076657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48640
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: -542.770945022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0329 -0.7996 -0.8781 3.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1420 -85.5114 -73.8023 -0.1236 -5.3182 0.4034

JOB |

Energies

Energy Value Units
SCF Done: -542.770895709 Eh
Zero-point correction 0.286886 Eh
Thermal correction to Energy 0.300536 Eh
Thermal correction to Enthalpy 0.301480 Eh
Thermal correction to Gibbs Free Energy 0.246956 Eh
Sum of electronic and zero-point Energies -542.484010 Eh
Sum of electronic and thermal Energies -542.470360 Eh
Sum of electronic and thermal Enthalpies -542.469416 Eh
Sum of electronic and thermal Free Energies -542.523940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0554 0.5775 0.9697 3.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7932 -85.5563 -73.9088 -0.1355 5.3707 -0.3179

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