GENERAL INFO

Title: 000296199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O4
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: -949.885945894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5637 0.2729 1.4117 2.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0713 -108.3391 -121.0518 -5.0741 6.3418 -1.9610

JOB |

Energies

Energy Value Units
SCF Done: -949.885944915 Eh
Zero-point correction 0.235641 Eh
Thermal correction to Energy 0.254091 Eh
Thermal correction to Enthalpy 0.255035 Eh
Thermal correction to Gibbs Free Energy 0.185736 Eh
Sum of electronic and zero-point Energies -949.650303 Eh
Sum of electronic and thermal Energies -949.631854 Eh
Sum of electronic and thermal Enthalpies -949.630910 Eh
Sum of electronic and thermal Free Energies -949.700209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5640 -0.3033 1.4051 2.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3328 -108.3643 -121.0146 -5.1359 -6.2684 2.1531

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