GENERAL INFO

Title: 000060197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -952.269145106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4427 0.8574 -1.5596 3.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6976 -97.7725 -118.6410 -6.5216 -0.7425 -1.0078

JOB |

Energies

Energy Value Units
SCF Done: -952.269137415 Eh
Zero-point correction 0.278274 Eh
Thermal correction to Energy 0.298599 Eh
Thermal correction to Enthalpy 0.299543 Eh
Thermal correction to Gibbs Free Energy 0.228651 Eh
Sum of electronic and zero-point Energies -951.990863 Eh
Sum of electronic and thermal Energies -951.970539 Eh
Sum of electronic and thermal Enthalpies -951.969595 Eh
Sum of electronic and thermal Free Energies -952.040487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3920 0.0411 -1.8473 3.0226

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5403 -101.9334 -114.2859 -6.2277 1.7000 -8.4522

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