GENERAL INFO

Title: 000105514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86736
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: -502.336323468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7190 -1.9439 0.8246 2.2306

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1895 -73.2692 -69.1685 2.7882 -1.0586 1.4208

JOB |

Energies

Energy Value Units
SCF Done: -502.336318881 Eh
Zero-point correction 0.231683 Eh
Thermal correction to Energy 0.245298 Eh
Thermal correction to Enthalpy 0.246243 Eh
Thermal correction to Gibbs Free Energy 0.190701 Eh
Sum of electronic and zero-point Energies -502.104635 Eh
Sum of electronic and thermal Energies -502.091020 Eh
Sum of electronic and thermal Enthalpies -502.090076 Eh
Sum of electronic and thermal Free Energies -502.145618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7154 1.9372 -0.8431 2.2306

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2943 -73.5055 -69.1773 -3.0214 0.9826 1.4964

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