GENERAL INFO

Title: 000013175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 1
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: -467.646493007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0958 -2.8832 -0.0037 2.8848

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0485 -75.3688 -68.6468 2.5160 0.0462 -0.0057

JOB |

Energies

Energy Value Units
SCF Done: -467.646493544 Eh
Zero-point correction 0.277773 Eh
Thermal correction to Energy 0.292699 Eh
Thermal correction to Enthalpy 0.293644 Eh
Thermal correction to Gibbs Free Energy 0.233430 Eh
Sum of electronic and zero-point Energies -467.368720 Eh
Sum of electronic and thermal Energies -467.353794 Eh
Sum of electronic and thermal Enthalpies -467.352850 Eh
Sum of electronic and thermal Free Energies -467.413064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1027 -2.8830 -0.0013 2.8848

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0636 -75.4553 -68.6466 2.5722 0.0432 0.0094

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