GENERAL INFO

Title: 000008091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5563
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: -503.547365113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2578 1.5189 0.0109 1.5406

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0705 -75.1100 -67.4586 -4.1100 -0.0517 -0.0456

JOB |

Energies

Energy Value Units
SCF Done: -503.547366514 Eh
Zero-point correction 0.254830 Eh
Thermal correction to Energy 0.269372 Eh
Thermal correction to Enthalpy 0.270316 Eh
Thermal correction to Gibbs Free Energy 0.211249 Eh
Sum of electronic and zero-point Energies -503.292537 Eh
Sum of electronic and thermal Energies -503.277995 Eh
Sum of electronic and thermal Enthalpies -503.277051 Eh
Sum of electronic and thermal Free Energies -503.336117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2579 -1.5189 0.0042 1.5406

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0384 -75.1431 -67.4585 4.1993 -0.0045 0.0131

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