GENERAL INFO

Title: 000231922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O
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: -611.484190834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5357 2.5929 3.2367 4.1817

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7436 -72.1614 -87.0639 9.0122 6.1187 -3.5100

JOB |

Energies

Energy Value Units
SCF Done: -611.484180269 Eh
Zero-point correction 0.230817 Eh
Thermal correction to Energy 0.244396 Eh
Thermal correction to Enthalpy 0.245340 Eh
Thermal correction to Gibbs Free Energy 0.189272 Eh
Sum of electronic and zero-point Energies -611.253364 Eh
Sum of electronic and thermal Energies -611.239784 Eh
Sum of electronic and thermal Enthalpies -611.238840 Eh
Sum of electronic and thermal Free Energies -611.294908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9768 -1.2094 -3.8819 4.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3480 -72.0734 -84.7328 -5.7492 -9.2743 3.4916

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