GENERAL INFO

Title: 000087646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55733
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: -428.398654104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7914 1.4855 -0.9310 1.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2599 -66.8177 -60.5736 -4.7173 3.8118 1.8246

JOB |

Energies

Energy Value Units
SCF Done: -428.398648551 Eh
Zero-point correction 0.253328 Eh
Thermal correction to Energy 0.264672 Eh
Thermal correction to Enthalpy 0.265616 Eh
Thermal correction to Gibbs Free Energy 0.217165 Eh
Sum of electronic and zero-point Energies -428.145320 Eh
Sum of electronic and thermal Energies -428.133976 Eh
Sum of electronic and thermal Enthalpies -428.133032 Eh
Sum of electronic and thermal Free Energies -428.181484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7698 1.4752 0.9648 1.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0792 -66.8421 -60.7887 4.6305 3.9857 -2.0629

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