GENERAL INFO

Title: 000007888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5752
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: -542.774373151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9227 0.9943 -1.9671 2.9249

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1452 -71.1174 -75.7228 -0.0209 2.0773 -1.1654

JOB |

Energies

Energy Value Units
SCF Done: -542.774370448 Eh
Zero-point correction 0.280324 Eh
Thermal correction to Energy 0.296225 Eh
Thermal correction to Enthalpy 0.297169 Eh
Thermal correction to Gibbs Free Energy 0.235683 Eh
Sum of electronic and zero-point Energies -542.494046 Eh
Sum of electronic and thermal Energies -542.478145 Eh
Sum of electronic and thermal Enthalpies -542.477201 Eh
Sum of electronic and thermal Free Energies -542.538687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9051 -1.0577 1.9513 2.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5048 -71.0653 -75.8643 -0.2843 -1.6028 -1.0159

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