GENERAL INFO

Title: 000234290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O2
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: -503.552395864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6505 1.6421 0.3364 1.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8470 -74.2336 -68.6354 -0.6513 0.8657 -1.9697

JOB |

Energies

Energy Value Units
SCF Done: -503.552373833 Eh
Zero-point correction 0.254733 Eh
Thermal correction to Energy 0.269057 Eh
Thermal correction to Enthalpy 0.270001 Eh
Thermal correction to Gibbs Free Energy 0.211150 Eh
Sum of electronic and zero-point Energies -503.297641 Eh
Sum of electronic and thermal Energies -503.283317 Eh
Sum of electronic and thermal Enthalpies -503.282373 Eh
Sum of electronic and thermal Free Energies -503.341224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6687 -1.5558 -0.6047 1.7982

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8514 -74.2927 -68.5275 -0.2208 -1.1676 -1.7756

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