GENERAL INFO

Title: 000191813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114855
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: -952.329625223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9323 3.5408 0.3339 5.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8507 -107.0599 -123.5128 4.4965 -3.7595 3.7188

JOB |

Energies

Energy Value Units
SCF Done: -952.329621541 Eh
Zero-point correction 0.282417 Eh
Thermal correction to Energy 0.301898 Eh
Thermal correction to Enthalpy 0.302842 Eh
Thermal correction to Gibbs Free Energy 0.232041 Eh
Sum of electronic and zero-point Energies -952.047204 Eh
Sum of electronic and thermal Energies -952.027724 Eh
Sum of electronic and thermal Enthalpies -952.026780 Eh
Sum of electronic and thermal Free Energies -952.097581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7564 -3.7172 -0.4260 5.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9393 -107.8822 -123.2813 -3.9636 3.0400 4.6038

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