GENERAL INFO

Title: 000110734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88880
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: -542.808721185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0295 0.7916 1.5521 2.0238

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3390 -70.7159 -78.2461 1.3038 4.6117 -4.8180

JOB |

Energies

Energy Value Units
SCF Done: -542.808681099 Eh
Zero-point correction 0.282119 Eh
Thermal correction to Energy 0.298131 Eh
Thermal correction to Enthalpy 0.299075 Eh
Thermal correction to Gibbs Free Energy 0.236552 Eh
Sum of electronic and zero-point Energies -542.526562 Eh
Sum of electronic and thermal Energies -542.510551 Eh
Sum of electronic and thermal Enthalpies -542.509606 Eh
Sum of electronic and thermal Free Energies -542.572129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8607 -0.9060 -1.5919 2.0238

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5963 -71.1128 -78.9188 -2.5041 -3.8051 -5.4496

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