GENERAL INFO

Title: 000105742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -686.559485957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3101 -0.4358 -0.0788 10.3196

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8343 -83.0646 -88.9253 2.9049 1.5731 -1.2758

JOB |

Energies

Energy Value Units
SCF Done: -686.559450460 Eh
Zero-point correction 0.235846 Eh
Thermal correction to Energy 0.249364 Eh
Thermal correction to Enthalpy 0.250308 Eh
Thermal correction to Gibbs Free Energy 0.195343 Eh
Sum of electronic and zero-point Energies -686.323605 Eh
Sum of electronic and thermal Energies -686.310086 Eh
Sum of electronic and thermal Enthalpies -686.309142 Eh
Sum of electronic and thermal Free Energies -686.364107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3111 0.3864 -0.1284 10.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8757 -82.7976 -89.1828 2.6588 -2.2986 0.0381

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