GENERAL INFO

Title: 000050585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32811
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: -1028.47877601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0489 0.8622 -1.0001 3.3225

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2430 -130.2506 -133.1347 15.2500 -0.5245 -5.3983

JOB |

Energies

Energy Value Units
SCF Done: -1028.47874053 Eh
Zero-point correction 0.293582 Eh
Thermal correction to Energy 0.313775 Eh
Thermal correction to Enthalpy 0.314719 Eh
Thermal correction to Gibbs Free Energy 0.243512 Eh
Sum of electronic and zero-point Energies -1028.185158 Eh
Sum of electronic and thermal Energies -1028.164966 Eh
Sum of electronic and thermal Enthalpies -1028.164021 Eh
Sum of electronic and thermal Free Energies -1028.235229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0839 1.0502 -0.6538 3.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6061 -128.0624 -136.2328 13.7888 4.5177 -3.4252

Report data Creative Commons License
This HTML file Creative Commons License