GENERAL INFO

Title: 000251450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155018
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: -1028.32274088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2687 -1.2645 -2.2027 6.7637

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4495 -115.5472 -124.0304 -11.9177 8.6649 -1.8562

JOB |

Energies

Energy Value Units
SCF Done: -1028.32264779 Eh
Zero-point correction 0.293283 Eh
Thermal correction to Energy 0.313501 Eh
Thermal correction to Enthalpy 0.314445 Eh
Thermal correction to Gibbs Free Energy 0.239226 Eh
Sum of electronic and zero-point Energies -1028.029365 Eh
Sum of electronic and thermal Energies -1028.009147 Eh
Sum of electronic and thermal Enthalpies -1028.008202 Eh
Sum of electronic and thermal Free Energies -1028.083422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2054 3.7906 -2.0697 6.7637

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4297 -124.3537 -124.4283 19.1101 5.0741 -7.8746

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