GENERAL INFO

Title: 000131376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1028.33038957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4530 -5.7321 5.5024 8.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9654 -123.3963 -131.4597 -21.0740 -12.1319 -0.6571

JOB |

Energies

Energy Value Units
SCF Done: -1028.33040135 Eh
Zero-point correction 0.292197 Eh
Thermal correction to Energy 0.312017 Eh
Thermal correction to Enthalpy 0.312961 Eh
Thermal correction to Gibbs Free Energy 0.243508 Eh
Sum of electronic and zero-point Energies -1028.038205 Eh
Sum of electronic and thermal Energies -1028.018385 Eh
Sum of electronic and thermal Enthalpies -1028.017440 Eh
Sum of electronic and thermal Free Energies -1028.086893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6980 5.5703 5.5977 8.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5413 -122.0693 -131.4480 -20.2429 11.7713 -0.7992

Report data Creative Commons License
This HTML file Creative Commons License