GENERAL INFO

Title: 000211872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125642
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: -990.284265323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8984 8.0749 -0.9781 8.6349

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8438 -129.8440 -121.1854 -17.1582 0.6780 5.6463

JOB |

Energies

Energy Value Units
SCF Done: -990.284261134 Eh
Zero-point correction 0.285868 Eh
Thermal correction to Energy 0.306468 Eh
Thermal correction to Enthalpy 0.307412 Eh
Thermal correction to Gibbs Free Energy 0.231845 Eh
Sum of electronic and zero-point Energies -989.998393 Eh
Sum of electronic and thermal Energies -989.977793 Eh
Sum of electronic and thermal Enthalpies -989.976849 Eh
Sum of electronic and thermal Free Energies -990.052416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8465 -8.0657 -1.1863 8.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8904 -132.9834 -118.9577 15.7253 3.3832 2.6484

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