GENERAL INFO

Title: sm6-9beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C8H11N2O2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -570.882730191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1681 0.9023 2.7517 6.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5700 -53.1088 -59.6613 -11.8482 1.7267 1.3653

JOB |

Energies

Energy Value Units
SCF Done: -570.882730191 Eh
Zero-point correction 0.188463 Eh
Thermal correction to Energy 0.200591 Eh
Thermal correction to Enthalpy 0.201535 Eh
Thermal correction to Gibbs Free Energy 0.149059 Eh
Sum of electronic and zero-point Energies -570.694267 Eh
Sum of electronic and thermal Energies -570.682140 Eh
Sum of electronic and thermal Enthalpies -570.681195 Eh
Sum of electronic and thermal Free Energies -570.733672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1681 0.9023 2.7517 6.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5700 -53.1088 -59.6613 -11.8482 1.7267 1.3653

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