GENERAL INFO

Title: 000296202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186417
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: -989.126417277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0863 -0.6879 1.5550 2.6914

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4637 -112.0104 -126.6781 -7.6719 5.5348 -1.3496

JOB |

Energies

Energy Value Units
SCF Done: -989.126414211 Eh
Zero-point correction 0.262974 Eh
Thermal correction to Energy 0.283292 Eh
Thermal correction to Enthalpy 0.284236 Eh
Thermal correction to Gibbs Free Energy 0.210608 Eh
Sum of electronic and zero-point Energies -988.863440 Eh
Sum of electronic and thermal Energies -988.843122 Eh
Sum of electronic and thermal Enthalpies -988.842178 Eh
Sum of electronic and thermal Free Energies -988.915806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0740 0.6645 1.5811 2.6913

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6921 -112.1989 -126.7986 -7.5379 -5.3217 1.4517

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