GENERAL INFO

Title: 000206372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124069
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: -989.196566800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0404 -0.6286 1.1198 5.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4602 -127.0107 -116.7700 4.7966 1.7601 0.3556

JOB |

Energies

Energy Value Units
SCF Done: -989.196597733 Eh
Zero-point correction 0.266922 Eh
Thermal correction to Energy 0.285128 Eh
Thermal correction to Enthalpy 0.286072 Eh
Thermal correction to Gibbs Free Energy 0.218586 Eh
Sum of electronic and zero-point Energies -988.929676 Eh
Sum of electronic and thermal Energies -988.911470 Eh
Sum of electronic and thermal Enthalpies -988.910526 Eh
Sum of electronic and thermal Free Energies -988.978012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9539 -0.6391 -1.4517 5.2016

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4236 -127.0429 -116.4713 -4.2433 2.7749 -1.1805

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