GENERAL INFO

Title: 000107605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 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: -611.505798704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8092 3.5515 -0.8833 3.7481

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4328 -80.7806 -88.4839 3.1113 -3.9421 1.3348

JOB |

Energies

Energy Value Units
SCF Done: -611.505773590 Eh
Zero-point correction 0.232180 Eh
Thermal correction to Energy 0.244887 Eh
Thermal correction to Enthalpy 0.245831 Eh
Thermal correction to Gibbs Free Energy 0.193420 Eh
Sum of electronic and zero-point Energies -611.273593 Eh
Sum of electronic and thermal Energies -611.260887 Eh
Sum of electronic and thermal Enthalpies -611.259943 Eh
Sum of electronic and thermal Free Energies -611.312354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7825 3.6072 0.6524 3.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9559 -81.4378 -87.8651 -2.9409 -4.3330 -1.5807

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