GENERAL INFO

Title: 000223028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O4
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: -990.258684719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7141 4.2933 -2.9056 7.7153

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6289 -117.2497 -117.8564 -15.2144 -4.5338 3.0283

JOB |

Energies

Energy Value Units
SCF Done: -990.258718437 Eh
Zero-point correction 0.282093 Eh
Thermal correction to Energy 0.304545 Eh
Thermal correction to Enthalpy 0.305489 Eh
Thermal correction to Gibbs Free Energy 0.227481 Eh
Sum of electronic and zero-point Energies -989.976625 Eh
Sum of electronic and thermal Energies -989.954173 Eh
Sum of electronic and thermal Enthalpies -989.953229 Eh
Sum of electronic and thermal Free Energies -990.031237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5489 -6.8476 0.1917 7.7150

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0399 -132.2517 -118.2340 17.8415 13.4711 -5.7989

Report data Creative Commons License
This HTML file Creative Commons License