GENERAL INFO

Title: 000268310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164504
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: -647.413565462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4421 0.3475 -0.1192 1.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9404 -91.8025 -82.0124 4.4671 -3.4978 -1.8119

JOB |

Energies

Energy Value Units
SCF Done: -647.413541141 Eh
Zero-point correction 0.204105 Eh
Thermal correction to Energy 0.217305 Eh
Thermal correction to Enthalpy 0.218249 Eh
Thermal correction to Gibbs Free Energy 0.162820 Eh
Sum of electronic and zero-point Energies -647.209436 Eh
Sum of electronic and thermal Energies -647.196237 Eh
Sum of electronic and thermal Enthalpies -647.195292 Eh
Sum of electronic and thermal Free Energies -647.250721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4684 -0.2386 -0.0449 1.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3039 -92.4702 -82.2063 1.3237 1.2347 -0.2921

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