GENERAL INFO

Title: 000108345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86057
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: -502.312779592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9887 -1.0639 1.5972 2.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1343 -68.3118 -68.4656 -3.0396 0.2861 -2.0160

JOB |

Energies

Energy Value Units
SCF Done: -502.312770526 Eh
Zero-point correction 0.232864 Eh
Thermal correction to Energy 0.245378 Eh
Thermal correction to Enthalpy 0.246322 Eh
Thermal correction to Gibbs Free Energy 0.194271 Eh
Sum of electronic and zero-point Energies -502.079906 Eh
Sum of electronic and thermal Energies -502.067393 Eh
Sum of electronic and thermal Enthalpies -502.066448 Eh
Sum of electronic and thermal Free Energies -502.118499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9769 1.0862 1.5894 2.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1897 -68.3037 -68.4618 -3.0017 -0.3032 2.0114

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