GENERAL INFO

Title: 000002743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -540.375895611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3032 -0.4354 1.2046 1.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9136 -70.5231 -76.6181 -0.0383 -2.2985 -1.8037

JOB |

Energies

Energy Value Units
SCF Done: -540.375877760 Eh
Zero-point correction 0.235919 Eh
Thermal correction to Energy 0.250414 Eh
Thermal correction to Enthalpy 0.251358 Eh
Thermal correction to Gibbs Free Energy 0.194396 Eh
Sum of electronic and zero-point Energies -540.139959 Eh
Sum of electronic and thermal Energies -540.125464 Eh
Sum of electronic and thermal Enthalpies -540.124520 Eh
Sum of electronic and thermal Free Energies -540.181482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2762 1.0375 -0.7950 1.8268

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3375 -70.5555 -76.2999 -0.9889 2.5914 1.3005

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