GENERAL INFO

Title: 000296328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186328
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: -647.399177413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7571 -3.6359 0.2229 4.0444

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2585 -92.4763 -82.0588 1.1184 3.9243 2.0747

JOB |

Energies

Energy Value Units
SCF Done: -647.399151285 Eh
Zero-point correction 0.204076 Eh
Thermal correction to Energy 0.217988 Eh
Thermal correction to Enthalpy 0.218932 Eh
Thermal correction to Gibbs Free Energy 0.161661 Eh
Sum of electronic and zero-point Energies -647.195075 Eh
Sum of electronic and thermal Energies -647.181164 Eh
Sum of electronic and thermal Enthalpies -647.180219 Eh
Sum of electronic and thermal Free Energies -647.237490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1532 3.3700 -0.6029 4.0444

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9870 -91.8404 -83.4542 -6.1979 -0.8337 4.1553

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