GENERAL INFO

Title: 000182419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114885
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: -502.342159339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6017 1.6203 0.3472 1.7629

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3841 -66.7194 -68.7538 1.7826 -4.6526 -0.1333

JOB |

Energies

Energy Value Units
SCF Done: -502.342145846 Eh
Zero-point correction 0.236333 Eh
Thermal correction to Energy 0.247273 Eh
Thermal correction to Enthalpy 0.248217 Eh
Thermal correction to Gibbs Free Energy 0.200757 Eh
Sum of electronic and zero-point Energies -502.105813 Eh
Sum of electronic and thermal Energies -502.094873 Eh
Sum of electronic and thermal Enthalpies -502.093929 Eh
Sum of electronic and thermal Free Energies -502.141389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6715 1.5956 -0.3348 1.7632

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4122 -66.7960 -68.6349 -1.6850 -4.7282 -0.0011

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