GENERAL INFO

Title: 000264613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O4
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: -989.089050380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5827 1.3736 -0.7613 11.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0022 -120.0814 -115.9704 5.7282 -2.7920 1.2181

JOB |

Energies

Energy Value Units
SCF Done: -989.089070398 Eh
Zero-point correction 0.264705 Eh
Thermal correction to Energy 0.283075 Eh
Thermal correction to Enthalpy 0.284019 Eh
Thermal correction to Gibbs Free Energy 0.214282 Eh
Sum of electronic and zero-point Energies -988.824366 Eh
Sum of electronic and thermal Energies -988.805996 Eh
Sum of electronic and thermal Enthalpies -988.805051 Eh
Sum of electronic and thermal Free Energies -988.874789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6257 -1.2077 -0.0445 11.6884

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8524 -119.9561 -115.5960 -4.5511 -0.1036 0.1382

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