GENERAL INFO

Title: 000047804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30942
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: -502.338472031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8502 1.2237 0.5392 1.5846

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7694 -72.0696 -68.5968 2.2445 0.7104 -1.9067

JOB |

Energies

Energy Value Units
SCF Done: -502.338480531 Eh
Zero-point correction 0.233426 Eh
Thermal correction to Energy 0.245997 Eh
Thermal correction to Enthalpy 0.246941 Eh
Thermal correction to Gibbs Free Energy 0.193076 Eh
Sum of electronic and zero-point Energies -502.105055 Eh
Sum of electronic and thermal Energies -502.092484 Eh
Sum of electronic and thermal Enthalpies -502.091539 Eh
Sum of electronic and thermal Free Energies -502.145405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8770 -1.1950 0.5595 1.5843

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0096 -71.8544 -68.6779 2.4518 -0.9488 1.9381

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