GENERAL INFO

Title: 000086603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58472
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: -539.175003994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2157 -0.1623 -1.3210 1.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2795 -70.6684 -75.2777 -2.8281 3.6743 -1.4682

JOB |

Energies

Energy Value Units
SCF Done: -539.174951225 Eh
Zero-point correction 0.218320 Eh
Thermal correction to Energy 0.229908 Eh
Thermal correction to Enthalpy 0.230852 Eh
Thermal correction to Gibbs Free Energy 0.180284 Eh
Sum of electronic and zero-point Energies -538.956631 Eh
Sum of electronic and thermal Energies -538.945043 Eh
Sum of electronic and thermal Enthalpies -538.944099 Eh
Sum of electronic and thermal Free Energies -538.994667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2193 -0.1337 -1.3237 1.3484

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7296 -70.8523 -75.5449 -2.8851 -2.8937 0.1890

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