GENERAL INFO

Title: 000087597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55781
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: -502.343521598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 1.4695 -0.1104 1.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4142 -64.5845 -80.1015 -0.3112 -4.9882 -1.3801

JOB |

Energies

Energy Value Units
SCF Done: -502.343510361 Eh
Zero-point correction 0.230779 Eh
Thermal correction to Energy 0.244833 Eh
Thermal correction to Enthalpy 0.245777 Eh
Thermal correction to Gibbs Free Energy 0.188934 Eh
Sum of electronic and zero-point Energies -502.112731 Eh
Sum of electronic and thermal Energies -502.098678 Eh
Sum of electronic and thermal Enthalpies -502.097733 Eh
Sum of electronic and thermal Free Energies -502.154577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0288 -1.4731 0.0061 1.4734

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5085 -65.5940 -79.1255 0.0868 6.8260 -0.1684

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