GENERAL INFO

Title: 000191522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115116
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: -612.670535625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2479 -2.3135 0.0664 3.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8000 -83.9072 -84.6505 2.7530 3.5675 0.6847

JOB |

Energies

Energy Value Units
SCF Done: -612.670574078 Eh
Zero-point correction 0.252906 Eh
Thermal correction to Energy 0.266709 Eh
Thermal correction to Enthalpy 0.267653 Eh
Thermal correction to Gibbs Free Energy 0.211534 Eh
Sum of electronic and zero-point Energies -612.417668 Eh
Sum of electronic and thermal Energies -612.403865 Eh
Sum of electronic and thermal Enthalpies -612.402921 Eh
Sum of electronic and thermal Free Energies -612.459040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1454 2.3814 -0.3689 3.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8928 -83.9983 -85.0761 1.6987 -1.9331 -0.5054

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