GENERAL INFO

Title: 000029962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -612.642000619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2100 0.7378 -1.7423 2.2459

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2757 -74.5999 -87.7521 10.6512 2.9197 6.4760

JOB |

Energies

Energy Value Units
SCF Done: -612.642007936 Eh
Zero-point correction 0.252751 Eh
Thermal correction to Energy 0.266777 Eh
Thermal correction to Enthalpy 0.267721 Eh
Thermal correction to Gibbs Free Energy 0.210709 Eh
Sum of electronic and zero-point Energies -612.389257 Eh
Sum of electronic and thermal Energies -612.375231 Eh
Sum of electronic and thermal Enthalpies -612.374287 Eh
Sum of electronic and thermal Free Energies -612.431299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2094 -0.0531 -1.8919 2.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0673 -73.6058 -90.3451 10.4987 -2.5680 -1.2508

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