GENERAL INFO

Title: 000220427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133444
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: -800.983134649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7117 1.7731 -2.3129 3.9808

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3079 -92.1996 -117.7634 1.4533 11.0817 4.3180

JOB |

Energies

Energy Value Units
SCF Done: -800.983090594 Eh
Zero-point correction 0.260122 Eh
Thermal correction to Energy 0.279073 Eh
Thermal correction to Enthalpy 0.280017 Eh
Thermal correction to Gibbs Free Energy 0.211082 Eh
Sum of electronic and zero-point Energies -800.722968 Eh
Sum of electronic and thermal Energies -800.704018 Eh
Sum of electronic and thermal Enthalpies -800.703073 Eh
Sum of electronic and thermal Free Energies -800.772009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5428 2.3563 1.9563 3.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6642 -105.5732 -103.9057 14.1548 -3.6283 -9.9125

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