GENERAL INFO

Title: 000268229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164573
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: -989.211366396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5916 0.9359 -2.3387 4.3870

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5504 -142.5700 -123.7938 -0.6808 -0.0279 -6.2379

JOB |

Energies

Energy Value Units
SCF Done: -989.211336540 Eh
Zero-point correction 0.268182 Eh
Thermal correction to Energy 0.286065 Eh
Thermal correction to Enthalpy 0.287009 Eh
Thermal correction to Gibbs Free Energy 0.222628 Eh
Sum of electronic and zero-point Energies -988.943154 Eh
Sum of electronic and thermal Energies -988.925272 Eh
Sum of electronic and thermal Enthalpies -988.924327 Eh
Sum of electronic and thermal Free Energies -988.988708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5190 -1.4669 -2.1697 4.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3743 -140.0388 -126.5284 0.0655 -0.1309 8.9410

Report data Creative Commons License
This HTML file Creative Commons License