GENERAL INFO

Title: 000097926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62330
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: -687.814952811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8660 -2.4825 -1.2037 5.5937

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5043 -100.2235 -92.5581 1.4495 -1.8718 -7.1849

JOB |

Energies

Energy Value Units
SCF Done: -687.814862834 Eh
Zero-point correction 0.256723 Eh
Thermal correction to Energy 0.272355 Eh
Thermal correction to Enthalpy 0.273299 Eh
Thermal correction to Gibbs Free Energy 0.211712 Eh
Sum of electronic and zero-point Energies -687.558140 Eh
Sum of electronic and thermal Energies -687.542508 Eh
Sum of electronic and thermal Enthalpies -687.541563 Eh
Sum of electronic and thermal Free Energies -687.603151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9533 -2.5985 -0.0550 5.5938

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1137 -104.2003 -88.3267 0.5199 -2.2718 0.9610

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