GENERAL INFO

Title: 000174683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -539.198914520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7672 1.0774 -2.6197 2.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6676 -66.8854 -81.3660 -0.7841 8.7931 1.3878

JOB |

Energies

Energy Value Units
SCF Done: -539.198859212 Eh
Zero-point correction 0.216019 Eh
Thermal correction to Energy 0.227974 Eh
Thermal correction to Enthalpy 0.228918 Eh
Thermal correction to Gibbs Free Energy 0.178010 Eh
Sum of electronic and zero-point Energies -538.982841 Eh
Sum of electronic and thermal Energies -538.970886 Eh
Sum of electronic and thermal Enthalpies -538.969941 Eh
Sum of electronic and thermal Free Energies -539.020849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7564 1.4186 -2.4547 2.9343

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8889 -67.4554 -80.6379 -1.8313 8.3776 3.1383

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