GENERAL INFO

Title: 000047798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30956
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: -502.336427421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2521 0.7613 0.7903 1.6649

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2293 -69.2636 -69.5086 5.6976 2.5244 -2.4767

JOB |

Energies

Energy Value Units
SCF Done: -502.336476785 Eh
Zero-point correction 0.234019 Eh
Thermal correction to Energy 0.246606 Eh
Thermal correction to Enthalpy 0.247550 Eh
Thermal correction to Gibbs Free Energy 0.192844 Eh
Sum of electronic and zero-point Energies -502.102458 Eh
Sum of electronic and thermal Energies -502.089871 Eh
Sum of electronic and thermal Enthalpies -502.088927 Eh
Sum of electronic and thermal Free Energies -502.143633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2551 -0.5745 -0.9307 1.6647

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5075 -68.2182 -70.4798 -5.1144 -3.7194 -2.1998

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