GENERAL INFO

Title: 000147024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94363
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: -801.026114035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7138 4.9558 -1.2899 5.1704

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8538 -95.9316 -102.3251 8.6185 -11.0529 6.3312

JOB |

Energies

Energy Value Units
SCF Done: -801.026094560 Eh
Zero-point correction 0.267778 Eh
Thermal correction to Energy 0.284437 Eh
Thermal correction to Enthalpy 0.285382 Eh
Thermal correction to Gibbs Free Energy 0.222319 Eh
Sum of electronic and zero-point Energies -800.758317 Eh
Sum of electronic and thermal Energies -800.741657 Eh
Sum of electronic and thermal Enthalpies -800.740713 Eh
Sum of electronic and thermal Free Energies -800.803776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5964 -4.9513 1.3648 5.1705

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0719 -95.9223 -102.9813 -8.2913 10.8221 6.6336

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