GENERAL INFO

Title: 000070209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -428.395890166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1016 -2.5929 1.2030 2.8602

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1634 -67.7200 -63.6897 -4.6037 1.7570 2.3868

JOB |

Energies

Energy Value Units
SCF Done: -428.395890049 Eh
Zero-point correction 0.249726 Eh
Thermal correction to Energy 0.263218 Eh
Thermal correction to Enthalpy 0.264162 Eh
Thermal correction to Gibbs Free Energy 0.208187 Eh
Sum of electronic and zero-point Energies -428.146164 Eh
Sum of electronic and thermal Energies -428.132672 Eh
Sum of electronic and thermal Enthalpies -428.131728 Eh
Sum of electronic and thermal Free Energies -428.187703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1030 2.4520 1.4691 2.8603

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1769 -67.2756 -64.2739 -4.4915 -2.2889 -2.8206

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