GENERAL INFO

Title: 000040749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -502.333282281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3580 0.9290 -1.3239 2.1119

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4400 -67.0470 -69.4833 -4.6387 2.7593 3.7588

JOB |

Energies

Energy Value Units
SCF Done: -502.333247798 Eh
Zero-point correction 0.231656 Eh
Thermal correction to Energy 0.245593 Eh
Thermal correction to Enthalpy 0.246537 Eh
Thermal correction to Gibbs Free Energy 0.188293 Eh
Sum of electronic and zero-point Energies -502.101592 Eh
Sum of electronic and thermal Energies -502.087655 Eh
Sum of electronic and thermal Enthalpies -502.086711 Eh
Sum of electronic and thermal Free Energies -502.144955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3623 0.3198 -1.5817 2.1118

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6178 -64.7196 -71.9976 -3.1472 4.6189 1.6737

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