GENERAL INFO

Title: 000039560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 2
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: -687.784892285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4379 0.0438 1.0580 1.1459

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8962 -85.3606 -85.9591 0.9292 0.8950 2.6363

JOB |

Energies

Energy Value Units
SCF Done: -687.784940360 Eh
Zero-point correction 0.254247 Eh
Thermal correction to Energy 0.270800 Eh
Thermal correction to Enthalpy 0.271744 Eh
Thermal correction to Gibbs Free Energy 0.207971 Eh
Sum of electronic and zero-point Energies -687.530694 Eh
Sum of electronic and thermal Energies -687.514140 Eh
Sum of electronic and thermal Enthalpies -687.513196 Eh
Sum of electronic and thermal Free Energies -687.576969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5164 -0.4566 0.9148 1.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0181 -83.4688 -87.5545 1.2429 0.3915 -1.6327

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