GENERAL INFO

Title: 000124732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90611
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: -685.415090584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1239 3.9971 0.2841 4.5353

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8805 -91.2724 -89.5826 -2.2626 -0.6746 -0.1538

JOB |

Energies

Energy Value Units
SCF Done: -685.415086266 Eh
Zero-point correction 0.210561 Eh
Thermal correction to Energy 0.224346 Eh
Thermal correction to Enthalpy 0.225291 Eh
Thermal correction to Gibbs Free Energy 0.169791 Eh
Sum of electronic and zero-point Energies -685.204526 Eh
Sum of electronic and thermal Energies -685.190740 Eh
Sum of electronic and thermal Enthalpies -685.189796 Eh
Sum of electronic and thermal Free Energies -685.245295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0379 -4.0516 0.0082 4.5353

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7881 -91.4102 -89.5766 1.6215 -0.0430 -0.0207

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