GENERAL INFO

Title: 000220538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133365
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: -648.475057072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7968 4.1683 0.9821 4.3559

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6275 -88.1960 -86.2537 -6.6360 -1.6728 -3.3611

JOB |

Energies

Energy Value Units
SCF Done: -648.475015400 Eh
Zero-point correction 0.227220 Eh
Thermal correction to Energy 0.241184 Eh
Thermal correction to Enthalpy 0.242128 Eh
Thermal correction to Gibbs Free Energy 0.184915 Eh
Sum of electronic and zero-point Energies -648.247795 Eh
Sum of electronic and thermal Energies -648.233831 Eh
Sum of electronic and thermal Enthalpies -648.232887 Eh
Sum of electronic and thermal Free Energies -648.290100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4226 -4.3057 -0.5027 4.3555

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8008 -88.5415 -84.5101 -8.9597 -0.4272 1.1312

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