GENERAL INFO

Title: 000272489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O3
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: -839.043356380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2353 -1.6618 -1.9459 4.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9893 -98.0088 -131.7188 -3.1040 -6.5806 0.8022

JOB |

Energies

Energy Value Units
SCF Done: -839.043346294 Eh
Zero-point correction 0.270985 Eh
Thermal correction to Energy 0.289241 Eh
Thermal correction to Enthalpy 0.290185 Eh
Thermal correction to Gibbs Free Energy 0.220362 Eh
Sum of electronic and zero-point Energies -838.772362 Eh
Sum of electronic and thermal Energies -838.754105 Eh
Sum of electronic and thermal Enthalpies -838.753161 Eh
Sum of electronic and thermal Free Energies -838.822984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8093 -1.3410 0.8379 4.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8913 -126.1809 -98.8857 -10.5950 -2.0142 -7.9819

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