GENERAL INFO

Title: 000138214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 O 1
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: -503.309397364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0316 1.6405 -0.6334 1.7588

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9357 -77.4354 -70.2262 0.7115 -2.0850 0.4017

JOB |

Energies

Energy Value Units
SCF Done: -503.309386506 Eh
Zero-point correction 0.240721 Eh
Thermal correction to Energy 0.253463 Eh
Thermal correction to Enthalpy 0.254407 Eh
Thermal correction to Gibbs Free Energy 0.201631 Eh
Sum of electronic and zero-point Energies -503.068665 Eh
Sum of electronic and thermal Energies -503.055924 Eh
Sum of electronic and thermal Enthalpies -503.054979 Eh
Sum of electronic and thermal Free Energies -503.107756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1771 -1.7383 0.1965 1.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7292 -77.3083 -70.5891 -0.3911 1.8964 -1.2737

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