GENERAL INFO

Title: 000094349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61814
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: -539.220705283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1669 3.7545 0.8701 6.4460

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9764 -73.9540 -70.2091 -9.7942 -0.7446 -1.0523

JOB |

Energies

Energy Value Units
SCF Done: -539.220689269 Eh
Zero-point correction 0.218800 Eh
Thermal correction to Energy 0.230400 Eh
Thermal correction to Enthalpy 0.231344 Eh
Thermal correction to Gibbs Free Energy 0.181627 Eh
Sum of electronic and zero-point Energies -539.001889 Eh
Sum of electronic and thermal Energies -538.990290 Eh
Sum of electronic and thermal Enthalpies -538.989345 Eh
Sum of electronic and thermal Free Energies -539.039063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0481 3.9067 0.8971 6.4460

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1376 -74.7312 -70.1752 -10.4303 -0.7153 -1.0324

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