GENERAL INFO

Title: 000056966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36164
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: -801.070159462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5840 1.2408 -0.0245 5.7202

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7331 -101.7222 -103.4870 -28.7525 -0.3675 -0.4417

JOB |

Energies

Energy Value Units
SCF Done: -801.070174728 Eh
Zero-point correction 0.266157 Eh
Thermal correction to Energy 0.284067 Eh
Thermal correction to Enthalpy 0.285011 Eh
Thermal correction to Gibbs Free Energy 0.217990 Eh
Sum of electronic and zero-point Energies -800.804017 Eh
Sum of electronic and thermal Energies -800.786108 Eh
Sum of electronic and thermal Enthalpies -800.785164 Eh
Sum of electronic and thermal Free Energies -800.852185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6042 1.1468 -0.0047 5.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9779 -102.6339 -103.4627 28.2560 -0.0126 -0.0229

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