GENERAL INFO

Title: 000065932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -685.421483394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8841 -0.1722 -2.7257 3.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7161 -80.8905 -86.8487 -3.7783 -24.2898 -0.0583

JOB |

Energies

Energy Value Units
SCF Done: -685.421484473 Eh
Zero-point correction 0.212048 Eh
Thermal correction to Energy 0.224923 Eh
Thermal correction to Enthalpy 0.225867 Eh
Thermal correction to Gibbs Free Energy 0.171765 Eh
Sum of electronic and zero-point Energies -685.209436 Eh
Sum of electronic and thermal Energies -685.196561 Eh
Sum of electronic and thermal Enthalpies -685.195617 Eh
Sum of electronic and thermal Free Energies -685.249719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9940 1.1294 -2.3994 3.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6406 -80.3588 -90.0109 6.4062 -23.5956 0.1644

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