GENERAL INFO

Title: 000086525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58512
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: -539.171470799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8011 -4.2593 0.6025 4.6636

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3314 -74.0259 -74.8278 4.1142 -4.8700 -1.3748

JOB |

Energies

Energy Value Units
SCF Done: -539.171435319 Eh
Zero-point correction 0.214170 Eh
Thermal correction to Energy 0.227815 Eh
Thermal correction to Enthalpy 0.228760 Eh
Thermal correction to Gibbs Free Energy 0.172658 Eh
Sum of electronic and zero-point Energies -538.957266 Eh
Sum of electronic and thermal Energies -538.943620 Eh
Sum of electronic and thermal Enthalpies -538.942676 Eh
Sum of electronic and thermal Free Energies -538.998777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9815 -4.1457 -0.7979 4.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0147 -74.8953 -74.7136 -3.2530 -5.0912 1.1328

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