GENERAL INFO

Title: 000096032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64637
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: -687.888533260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7325 -3.2755 -0.0005 5.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4181 -92.3218 -88.9289 -1.2585 0.0052 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -687.888551598 Eh
Zero-point correction 0.259857 Eh
Thermal correction to Energy 0.273897 Eh
Thermal correction to Enthalpy 0.274842 Eh
Thermal correction to Gibbs Free Energy 0.218614 Eh
Sum of electronic and zero-point Energies -687.628694 Eh
Sum of electronic and thermal Energies -687.614654 Eh
Sum of electronic and thermal Enthalpies -687.613710 Eh
Sum of electronic and thermal Free Energies -687.669937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6622 -3.3746 0.0003 5.7554

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2214 -92.5743 -88.9291 0.5632 -0.0012 0.0021

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