GENERAL INFO

Title: 000091796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58824
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: -502.344852235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4093 1.9633 2.2361 5.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4208 -68.5769 -67.4997 -7.3971 -4.0712 -2.7670

JOB |

Energies

Energy Value Units
SCF Done: -502.344718322 Eh
Zero-point correction 0.234233 Eh
Thermal correction to Energy 0.246261 Eh
Thermal correction to Enthalpy 0.247205 Eh
Thermal correction to Gibbs Free Energy 0.197303 Eh
Sum of electronic and zero-point Energies -502.110485 Eh
Sum of electronic and thermal Energies -502.098458 Eh
Sum of electronic and thermal Enthalpies -502.097514 Eh
Sum of electronic and thermal Free Energies -502.147415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3890 -2.0046 2.2398 5.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3433 -69.0738 -67.6446 -7.7770 4.3604 2.8978

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