GENERAL INFO

Title: 000074824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41840
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: -503.487728115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4135 -1.0605 1.5100 2.3244

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1077 -64.1178 -71.0225 -2.3527 2.6155 -1.5542

JOB |

Energies

Energy Value Units
SCF Done: -503.487745180 Eh
Zero-point correction 0.252743 Eh
Thermal correction to Energy 0.267557 Eh
Thermal correction to Enthalpy 0.268501 Eh
Thermal correction to Gibbs Free Energy 0.209481 Eh
Sum of electronic and zero-point Energies -503.235002 Eh
Sum of electronic and thermal Energies -503.220188 Eh
Sum of electronic and thermal Enthalpies -503.219244 Eh
Sum of electronic and thermal Free Energies -503.278264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4507 -1.0532 1.4795 2.3244

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0272 -64.2416 -71.0297 -2.1612 2.6689 -1.1816

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