GENERAL INFO

Title: 000052304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34008
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: -542.733331788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0010 -0.0030 0.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9228 -74.5412 -76.4658 6.7744 0.0015 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -542.733332808 Eh
Zero-point correction 0.281255 Eh
Thermal correction to Energy 0.295972 Eh
Thermal correction to Enthalpy 0.296916 Eh
Thermal correction to Gibbs Free Energy 0.237947 Eh
Sum of electronic and zero-point Energies -542.452077 Eh
Sum of electronic and thermal Energies -542.437361 Eh
Sum of electronic and thermal Enthalpies -542.436417 Eh
Sum of electronic and thermal Free Energies -542.495386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0010 0.0030 0.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8888 -74.5752 -76.4658 -6.7426 0.0015 -0.0001

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