GENERAL INFO

Title: 000028942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -647.392582436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9778 -0.0156 0.0935 1.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9778 -81.0121 -85.8445 28.6674 -1.4909 0.9181

JOB |

Energies

Energy Value Units
SCF Done: -647.392577557 Eh
Zero-point correction 0.206279 Eh
Thermal correction to Energy 0.220022 Eh
Thermal correction to Enthalpy 0.220966 Eh
Thermal correction to Gibbs Free Energy 0.165079 Eh
Sum of electronic and zero-point Energies -647.186298 Eh
Sum of electronic and thermal Energies -647.172556 Eh
Sum of electronic and thermal Enthalpies -647.171612 Eh
Sum of electronic and thermal Free Energies -647.227498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9795 -0.0448 -0.0099 1.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2569 -81.8261 -85.7111 -28.7046 0.0108 -0.0017

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