GENERAL INFO

Title: 000261846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168873
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: -647.422869830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.3244 -0.0002 4.3244

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2048 -69.9248 -88.7900 0.0006 14.4832 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -647.422915311 Eh
Zero-point correction 0.206739 Eh
Thermal correction to Energy 0.220808 Eh
Thermal correction to Enthalpy 0.221752 Eh
Thermal correction to Gibbs Free Energy 0.164948 Eh
Sum of electronic and zero-point Energies -647.216176 Eh
Sum of electronic and thermal Energies -647.202107 Eh
Sum of electronic and thermal Enthalpies -647.201163 Eh
Sum of electronic and thermal Free Energies -647.257967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.3238 0.0000 4.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3920 -65.9152 -85.6024 0.0000 -13.3865 0.0000

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