GENERAL INFO

Title: 000038693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24772
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: -800.953340249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8289 2.3213 2.8770 4.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1987 -96.6843 -95.7066 -9.1941 0.9656 1.4205

JOB |

Energies

Energy Value Units
SCF Done: -800.953312475 Eh
Zero-point correction 0.267143 Eh
Thermal correction to Energy 0.283243 Eh
Thermal correction to Enthalpy 0.284187 Eh
Thermal correction to Gibbs Free Energy 0.221147 Eh
Sum of electronic and zero-point Energies -800.686169 Eh
Sum of electronic and thermal Energies -800.670070 Eh
Sum of electronic and thermal Enthalpies -800.669125 Eh
Sum of electronic and thermal Free Energies -800.732166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1040 -2.2616 2.7328 4.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1102 -97.0186 -96.1604 -3.1146 -8.2352 -2.1155

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