GENERAL INFO

Title: 000058291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35440
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: -612.642006981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8013 2.1038 1.3109 3.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8340 -86.9629 -80.5520 -3.3660 7.8089 2.0953

JOB |

Energies

Energy Value Units
SCF Done: -612.642034471 Eh
Zero-point correction 0.249952 Eh
Thermal correction to Energy 0.265215 Eh
Thermal correction to Enthalpy 0.266159 Eh
Thermal correction to Gibbs Free Energy 0.204960 Eh
Sum of electronic and zero-point Energies -612.392083 Eh
Sum of electronic and thermal Energies -612.376819 Eh
Sum of electronic and thermal Enthalpies -612.375875 Eh
Sum of electronic and thermal Free Energies -612.437074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9049 1.6069 1.7825 3.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1173 -79.9484 -87.0894 -7.4770 2.8994 1.7633

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