GENERAL INFO

Title: 000044938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 O 4
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: -876.188400654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1994 3.5360 0.0104 3.5416

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9299 -79.2357 -113.5284 0.8433 11.5118 -0.5313

JOB |

Energies

Energy Value Units
SCF Done: -876.188383570 Eh
Zero-point correction 0.267701 Eh
Thermal correction to Energy 0.287420 Eh
Thermal correction to Enthalpy 0.288364 Eh
Thermal correction to Gibbs Free Energy 0.216566 Eh
Sum of electronic and zero-point Energies -875.920682 Eh
Sum of electronic and thermal Energies -875.900964 Eh
Sum of electronic and thermal Enthalpies -875.900020 Eh
Sum of electronic and thermal Free Energies -875.971818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5417 -0.0294 0.0106 3.5418

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2353 -95.0337 -115.4667 0.0227 0.0574 -9.8459

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