GENERAL INFO

Title: 000211457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O
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: -573.365416880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0405 4.0679 -1.6163 5.3296

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4318 -81.5106 -78.4219 10.9117 -3.9957 2.0172

JOB |

Energies

Energy Value Units
SCF Done: -573.365390215 Eh
Zero-point correction 0.225286 Eh
Thermal correction to Energy 0.237202 Eh
Thermal correction to Enthalpy 0.238146 Eh
Thermal correction to Gibbs Free Energy 0.184957 Eh
Sum of electronic and zero-point Energies -573.140104 Eh
Sum of electronic and thermal Energies -573.128189 Eh
Sum of electronic and thermal Enthalpies -573.127244 Eh
Sum of electronic and thermal Free Energies -573.180433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1435 3.8393 1.9452 5.3297

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7124 -80.2576 -78.9058 -11.0907 -5.0673 -2.1885

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