GENERAL INFO

Title: 000024743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16675
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: -1028.45092870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8198 0.5230 0.0016 1.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4241 -114.6942 -133.8451 17.9968 -2.0596 -2.1170

JOB |

Energies

Energy Value Units
SCF Done: -1028.45092658 Eh
Zero-point correction 0.294420 Eh
Thermal correction to Energy 0.314945 Eh
Thermal correction to Enthalpy 0.315889 Eh
Thermal correction to Gibbs Free Energy 0.240924 Eh
Sum of electronic and zero-point Energies -1028.156506 Eh
Sum of electronic and thermal Energies -1028.135982 Eh
Sum of electronic and thermal Enthalpies -1028.135037 Eh
Sum of electronic and thermal Free Energies -1028.210003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8253 -0.5013 0.0483 1.8935

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0712 -114.1444 -134.0800 18.2250 0.0278 0.0598

Report data Creative Commons License
This HTML file Creative Commons License