GENERAL INFO

Title: 000298474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187470
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: -647.370690527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2259 7.7869 -3.0094 8.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1533 -99.2541 -82.6919 -14.7847 -0.0235 1.7843

JOB |

Energies

Energy Value Units
SCF Done: -647.370653772 Eh
Zero-point correction 0.204083 Eh
Thermal correction to Energy 0.218568 Eh
Thermal correction to Enthalpy 0.219512 Eh
Thermal correction to Gibbs Free Energy 0.161495 Eh
Sum of electronic and zero-point Energies -647.166571 Eh
Sum of electronic and thermal Energies -647.152086 Eh
Sum of electronic and thermal Enthalpies -647.151142 Eh
Sum of electronic and thermal Free Energies -647.209159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9746 7.8035 0.0300 8.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2179 -86.7003 -82.3583 17.9815 -7.0663 2.4073

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