GENERAL INFO

Title: 000203001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 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: -556.197948726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3890 2.4200 -0.1359 3.4032

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1423 -79.9639 -73.1179 11.1617 -4.0905 6.0207

JOB |

Energies

Energy Value Units
SCF Done: -556.197949615 Eh
Zero-point correction 0.214810 Eh
Thermal correction to Energy 0.226276 Eh
Thermal correction to Enthalpy 0.227220 Eh
Thermal correction to Gibbs Free Energy 0.175456 Eh
Sum of electronic and zero-point Energies -555.983139 Eh
Sum of electronic and thermal Energies -555.971674 Eh
Sum of electronic and thermal Enthalpies -555.970730 Eh
Sum of electronic and thermal Free Energies -556.022493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4246 2.3856 -0.1134 3.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1519 -80.3626 -73.1871 11.0558 -4.1746 6.1725

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