GENERAL INFO

Title: 000057584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 O 3
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: -801.048267729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2647 -0.4107 -0.3250 2.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1000 -110.3590 -105.5752 2.3961 -3.6077 -0.2067

JOB |

Energies

Energy Value Units
SCF Done: -801.048316673 Eh
Zero-point correction 0.263772 Eh
Thermal correction to Energy 0.281766 Eh
Thermal correction to Enthalpy 0.282710 Eh
Thermal correction to Gibbs Free Energy 0.216666 Eh
Sum of electronic and zero-point Energies -800.784544 Eh
Sum of electronic and thermal Energies -800.766551 Eh
Sum of electronic and thermal Enthalpies -800.765607 Eh
Sum of electronic and thermal Free Energies -800.831651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2994 -0.0675 -0.3314 2.3241

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2787 -109.3242 -105.6025 4.3691 -3.3950 -0.7795

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