GENERAL INFO

Title: 000035822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24176
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: -502.339777359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6663 -1.3122 -0.6152 1.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1562 -73.7550 -66.6436 -4.7398 -2.3868 -2.0624

JOB |

Energies

Energy Value Units
SCF Done: -502.339785024 Eh
Zero-point correction 0.231863 Eh
Thermal correction to Energy 0.245610 Eh
Thermal correction to Enthalpy 0.246555 Eh
Thermal correction to Gibbs Free Energy 0.187843 Eh
Sum of electronic and zero-point Energies -502.107922 Eh
Sum of electronic and thermal Energies -502.094175 Eh
Sum of electronic and thermal Enthalpies -502.093230 Eh
Sum of electronic and thermal Free Energies -502.151942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6875 1.3209 0.5719 1.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3068 -73.8103 -66.5381 5.0184 2.2262 -1.8149

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