GENERAL INFO

Title: 000275112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O3
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: -800.978622411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9496 -5.3428 0.2134 5.6914

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2074 -88.2877 -103.4438 -15.9072 -0.3228 -1.0481

JOB |

Energies

Energy Value Units
SCF Done: -800.978606458 Eh
Zero-point correction 0.263610 Eh
Thermal correction to Energy 0.281468 Eh
Thermal correction to Enthalpy 0.282412 Eh
Thermal correction to Gibbs Free Energy 0.216525 Eh
Sum of electronic and zero-point Energies -800.714996 Eh
Sum of electronic and thermal Energies -800.697139 Eh
Sum of electronic and thermal Enthalpies -800.696194 Eh
Sum of electronic and thermal Free Energies -800.762082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2914 -5.2102 -0.0028 5.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8445 -84.9432 -103.5282 -16.0023 -0.0618 -0.0357

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