GENERAL INFO

Title: 000210809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126846
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: -648.585334450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6500 -2.1138 -1.2232 2.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7938 -80.9138 -80.6659 -0.9417 2.4150 -4.7533

JOB |

Energies

Energy Value Units
SCF Done: -648.585394611 Eh
Zero-point correction 0.230114 Eh
Thermal correction to Energy 0.243574 Eh
Thermal correction to Enthalpy 0.244519 Eh
Thermal correction to Gibbs Free Energy 0.188950 Eh
Sum of electronic and zero-point Energies -648.355281 Eh
Sum of electronic and thermal Energies -648.341820 Eh
Sum of electronic and thermal Enthalpies -648.340876 Eh
Sum of electronic and thermal Free Energies -648.396445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4130 -2.1988 1.1773 2.5281

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6853 -81.3531 -80.4557 1.0732 2.8291 4.5038

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