GENERAL INFO

Title: 000285179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O2
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: -648.604745153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0399 -3.3857 1.0997 6.1703

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3273 -83.0333 -89.1162 -3.4406 -10.6844 -5.1522

JOB |

Energies

Energy Value Units
SCF Done: -648.604710806 Eh
Zero-point correction 0.228777 Eh
Thermal correction to Energy 0.243369 Eh
Thermal correction to Enthalpy 0.244313 Eh
Thermal correction to Gibbs Free Energy 0.186064 Eh
Sum of electronic and zero-point Energies -648.375934 Eh
Sum of electronic and thermal Energies -648.361342 Eh
Sum of electronic and thermal Enthalpies -648.360398 Eh
Sum of electronic and thermal Free Energies -648.418647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0567 -3.5355 -0.0236 6.1702

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2801 -80.9485 -91.1795 0.4544 -11.1448 2.9687

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