GENERAL INFO

Title: 000266926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165522
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: -648.641073796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4079 -0.0827 -0.0009 6.4084

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1421 -96.7632 -82.9483 3.5331 0.0009 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -648.641072188 Eh
Zero-point correction 0.232663 Eh
Thermal correction to Energy 0.245087 Eh
Thermal correction to Enthalpy 0.246031 Eh
Thermal correction to Gibbs Free Energy 0.193081 Eh
Sum of electronic and zero-point Energies -648.408409 Eh
Sum of electronic and thermal Energies -648.395986 Eh
Sum of electronic and thermal Enthalpies -648.395041 Eh
Sum of electronic and thermal Free Energies -648.447991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4077 0.0973 -0.0004 6.4084

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2623 -96.7818 -82.9483 3.6112 0.0010 -0.0046

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