GENERAL INFO

Title: 000068381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43549
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: -539.177399440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4747 -3.2818 0.0413 3.3162

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9357 -74.4533 -74.1913 -2.4611 -0.0415 0.0465

JOB |

Energies

Energy Value Units
SCF Done: -539.177404884 Eh
Zero-point correction 0.216262 Eh
Thermal correction to Energy 0.228989 Eh
Thermal correction to Enthalpy 0.229933 Eh
Thermal correction to Gibbs Free Energy 0.175604 Eh
Sum of electronic and zero-point Energies -538.961143 Eh
Sum of electronic and thermal Energies -538.948416 Eh
Sum of electronic and thermal Enthalpies -538.947472 Eh
Sum of electronic and thermal Free Energies -539.001800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5347 -3.2726 0.0351 3.3162

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2059 -74.4962 -74.1912 3.1018 -0.0758 0.0042

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