GENERAL INFO

Title: 000019269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -610.318029059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7332 -2.5720 -1.6177 6.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0920 -74.1058 -86.8806 11.9982 7.1026 -2.3330

JOB |

Energies

Energy Value Units
SCF Done: -610.318014806 Eh
Zero-point correction 0.210019 Eh
Thermal correction to Energy 0.221823 Eh
Thermal correction to Enthalpy 0.222768 Eh
Thermal correction to Gibbs Free Energy 0.171503 Eh
Sum of electronic and zero-point Energies -610.107996 Eh
Sum of electronic and thermal Energies -610.096191 Eh
Sum of electronic and thermal Enthalpies -610.095247 Eh
Sum of electronic and thermal Free Energies -610.146512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6975 3.0511 -0.5766 6.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5088 -75.6215 -84.6898 12.8394 -3.1064 2.5335

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