GENERAL INFO

Title: 000091098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59294
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: -542.772048413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3141 1.8622 -0.2407 2.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5443 -71.2843 -77.1150 -4.1089 2.6064 1.8181

JOB |

Energies

Energy Value Units
SCF Done: -542.772014266 Eh
Zero-point correction 0.285092 Eh
Thermal correction to Energy 0.299228 Eh
Thermal correction to Enthalpy 0.300172 Eh
Thermal correction to Gibbs Free Energy 0.244163 Eh
Sum of electronic and zero-point Energies -542.486923 Eh
Sum of electronic and thermal Energies -542.472787 Eh
Sum of electronic and thermal Enthalpies -542.471842 Eh
Sum of electronic and thermal Free Energies -542.527852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4068 1.7693 -0.3785 2.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0214 -70.2693 -77.3757 -3.4809 2.9082 1.2157

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