GENERAL INFO

Title: 000015293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -503.523230259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6977 0.2714 1.7554 1.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6465 -64.0159 -67.3756 -5.1022 -3.9331 -1.4157

JOB |

Energies

Energy Value Units
SCF Done: -503.523247481 Eh
Zero-point correction 0.258761 Eh
Thermal correction to Energy 0.271071 Eh
Thermal correction to Enthalpy 0.272015 Eh
Thermal correction to Gibbs Free Energy 0.220555 Eh
Sum of electronic and zero-point Energies -503.264486 Eh
Sum of electronic and thermal Energies -503.252177 Eh
Sum of electronic and thermal Enthalpies -503.251232 Eh
Sum of electronic and thermal Free Energies -503.302693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6755 0.2347 1.7694 1.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4484 -64.0170 -67.5944 -5.0634 -4.0867 -1.4651

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