GENERAL INFO

Title: 000059833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 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: -685.469048478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0939 -1.0584 -1.8490 4.6151

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2370 -100.1911 -90.4688 2.8231 -4.8338 -1.4042

JOB |

Energies

Energy Value Units
SCF Done: -685.469061436 Eh
Zero-point correction 0.214088 Eh
Thermal correction to Energy 0.227046 Eh
Thermal correction to Enthalpy 0.227990 Eh
Thermal correction to Gibbs Free Energy 0.174445 Eh
Sum of electronic and zero-point Energies -685.254973 Eh
Sum of electronic and thermal Energies -685.242016 Eh
Sum of electronic and thermal Enthalpies -685.241072 Eh
Sum of electronic and thermal Free Energies -685.294616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1832 -1.1064 1.6045 4.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0657 -100.1112 -89.5391 -3.0394 -4.5735 1.3792

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