GENERAL INFO

Title: 000099999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63089
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: -540.400849864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7530 2.9295 2.1400 5.9794

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5630 -74.7748 -71.9679 -8.7648 -4.9606 -0.3661

JOB |

Energies

Energy Value Units
SCF Done: -540.400792895 Eh
Zero-point correction 0.237248 Eh
Thermal correction to Energy 0.250968 Eh
Thermal correction to Enthalpy 0.251912 Eh
Thermal correction to Gibbs Free Energy 0.197029 Eh
Sum of electronic and zero-point Energies -540.163545 Eh
Sum of electronic and thermal Energies -540.149825 Eh
Sum of electronic and thermal Enthalpies -540.148881 Eh
Sum of electronic and thermal Free Energies -540.203764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6571 3.0594 -2.1693 5.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4603 -75.8231 -71.9345 9.3367 -5.2686 0.7264

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