GENERAL INFO

Title: 000296330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O2
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: -647.394544652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2090 -0.5665 -2.1240 4.7485

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6684 -86.7088 -86.4043 -10.4763 -4.3615 7.5237

JOB |

Energies

Energy Value Units
SCF Done: -647.394543155 Eh
Zero-point correction 0.205485 Eh
Thermal correction to Energy 0.219100 Eh
Thermal correction to Enthalpy 0.220044 Eh
Thermal correction to Gibbs Free Energy 0.162080 Eh
Sum of electronic and zero-point Energies -647.189058 Eh
Sum of electronic and thermal Energies -647.175443 Eh
Sum of electronic and thermal Enthalpies -647.174499 Eh
Sum of electronic and thermal Free Energies -647.232463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4839 -0.6235 -1.4331 4.7485

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8671 -93.6026 -77.2840 -5.7333 11.2094 -3.7748

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