GENERAL INFO

Title: 000032761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19338
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: -687.839089003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6449 -2.0277 -2.0057 2.9241

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5587 -80.3024 -96.6547 -0.3337 -7.5676 2.5706

JOB |

Energies

Energy Value Units
SCF Done: -687.839097290 Eh
Zero-point correction 0.254791 Eh
Thermal correction to Energy 0.271464 Eh
Thermal correction to Enthalpy 0.272408 Eh
Thermal correction to Gibbs Free Energy 0.209720 Eh
Sum of electronic and zero-point Energies -687.584306 Eh
Sum of electronic and thermal Energies -687.567634 Eh
Sum of electronic and thermal Enthalpies -687.566689 Eh
Sum of electronic and thermal Free Energies -687.629377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7702 -2.1373 -1.8411 2.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8941 -80.1840 -96.5132 -1.5987 -8.0417 1.6788

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