GENERAL INFO

Title: 000061812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44697
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: -503.554046603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9491 -0.5954 1.5006 1.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6014 -68.7676 -73.6090 1.5682 -4.6590 2.7622

JOB |

Energies

Energy Value Units
SCF Done: -503.554035018 Eh
Zero-point correction 0.254905 Eh
Thermal correction to Energy 0.269340 Eh
Thermal correction to Enthalpy 0.270284 Eh
Thermal correction to Gibbs Free Energy 0.211745 Eh
Sum of electronic and zero-point Energies -503.299130 Eh
Sum of electronic and thermal Energies -503.284695 Eh
Sum of electronic and thermal Enthalpies -503.283751 Eh
Sum of electronic and thermal Free Energies -503.342290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9414 0.5384 -1.5267 1.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6368 -68.5863 -73.9187 -1.4199 4.7393 2.6180

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