GENERAL INFO

Title: 000185668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110958
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: -612.711744058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0858 4.5790 0.0014 4.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6449 -80.8554 -88.4508 -10.2312 -0.0504 0.0207

JOB |

Energies

Energy Value Units
SCF Done: -612.711730653 Eh
Zero-point correction 0.251008 Eh
Thermal correction to Energy 0.266389 Eh
Thermal correction to Enthalpy 0.267334 Eh
Thermal correction to Gibbs Free Energy 0.208062 Eh
Sum of electronic and zero-point Energies -612.460723 Eh
Sum of electronic and thermal Energies -612.445341 Eh
Sum of electronic and thermal Enthalpies -612.444397 Eh
Sum of electronic and thermal Free Energies -612.503669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1321 4.5678 0.0005 4.7059

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6294 -81.3715 -88.4508 9.6438 -0.0003 -0.0002

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