GENERAL INFO

Title: 000227355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143275
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: -647.430351358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1114 -8.8482 0.0260 9.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9833 -95.0687 -82.6887 8.6231 0.1896 -0.2822

JOB |

Energies

Energy Value Units
SCF Done: -647.430376990 Eh
Zero-point correction 0.208109 Eh
Thermal correction to Energy 0.221054 Eh
Thermal correction to Enthalpy 0.221998 Eh
Thermal correction to Gibbs Free Energy 0.167368 Eh
Sum of electronic and zero-point Energies -647.222268 Eh
Sum of electronic and thermal Energies -647.209323 Eh
Sum of electronic and thermal Enthalpies -647.208379 Eh
Sum of electronic and thermal Free Energies -647.263009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4769 -9.0433 0.2512 9.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7761 -96.9192 -82.6840 6.7355 0.1371 0.1487

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