GENERAL INFO

Title: 000079518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51286
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: -467.646783410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0574 2.7041 -1.0907 2.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7647 -74.6220 -69.8691 5.7549 -1.6802 2.2508

JOB |

Energies

Energy Value Units
SCF Done: -467.646775459 Eh
Zero-point correction 0.277610 Eh
Thermal correction to Energy 0.292482 Eh
Thermal correction to Enthalpy 0.293426 Eh
Thermal correction to Gibbs Free Energy 0.233751 Eh
Sum of electronic and zero-point Energies -467.369165 Eh
Sum of electronic and thermal Energies -467.354293 Eh
Sum of electronic and thermal Enthalpies -467.353349 Eh
Sum of electronic and thermal Free Energies -467.413025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0452 2.5608 -1.3950 2.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7226 -74.1132 -70.5036 5.6203 -2.3836 2.8108

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