GENERAL INFO

Title: 000256002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155945
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: -648.584075052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8334 5.5438 -0.0011 5.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0804 -76.8504 -87.7502 2.8090 0.0047 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -648.584080612 Eh
Zero-point correction 0.228375 Eh
Thermal correction to Energy 0.242206 Eh
Thermal correction to Enthalpy 0.243151 Eh
Thermal correction to Gibbs Free Energy 0.186516 Eh
Sum of electronic and zero-point Energies -648.355705 Eh
Sum of electronic and thermal Energies -648.341874 Eh
Sum of electronic and thermal Enthalpies -648.340930 Eh
Sum of electronic and thermal Free Energies -648.397564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7379 5.5573 0.0011 5.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2594 -76.7132 -87.7502 -2.8081 0.0049 -0.0002

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