GENERAL INFO

Title: 000227333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O4
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: -1028.25793070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 0.0002 6.8287 6.8287

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1697 -139.7000 -133.9772 -8.7589 -0.0004 -0.0060

JOB |

Energies

Energy Value Units
SCF Done: -1028.25793509 Eh
Zero-point correction 0.287733 Eh
Thermal correction to Energy 0.310001 Eh
Thermal correction to Enthalpy 0.310945 Eh
Thermal correction to Gibbs Free Energy 0.232680 Eh
Sum of electronic and zero-point Energies -1027.970202 Eh
Sum of electronic and thermal Energies -1027.947934 Eh
Sum of electronic and thermal Enthalpies -1027.946990 Eh
Sum of electronic and thermal Free Energies -1028.025255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 -0.0032 6.8283 6.8283

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0703 -138.7996 -133.9777 -10.5592 -0.0005 0.0022

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