GENERAL INFO

Title: 000265888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166261
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: -989.087382885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2703 -2.5234 0.5698 3.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8643 -138.4370 -121.8462 -0.7487 1.2382 -0.1872

JOB |

Energies

Energy Value Units
SCF Done: -989.087399557 Eh
Zero-point correction 0.264286 Eh
Thermal correction to Energy 0.282499 Eh
Thermal correction to Enthalpy 0.283443 Eh
Thermal correction to Gibbs Free Energy 0.213935 Eh
Sum of electronic and zero-point Energies -988.823114 Eh
Sum of electronic and thermal Energies -988.804900 Eh
Sum of electronic and thermal Enthalpies -988.803956 Eh
Sum of electronic and thermal Free Energies -988.873465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2403 -2.5965 0.2893 3.4416

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3279 -136.7967 -123.5527 1.8313 0.3772 5.0723

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