GENERAL INFO

Title: 000285592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O3
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: -874.697995274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1969 -1.3606 -2.8910 3.2012

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6882 -121.6279 -110.4204 22.1955 3.1842 -2.4383

JOB |

Energies

Energy Value Units
SCF Done: -874.697991785 Eh
Zero-point correction 0.233892 Eh
Thermal correction to Energy 0.250026 Eh
Thermal correction to Enthalpy 0.250971 Eh
Thermal correction to Gibbs Free Energy 0.186690 Eh
Sum of electronic and zero-point Energies -874.464100 Eh
Sum of electronic and thermal Energies -874.447965 Eh
Sum of electronic and thermal Enthalpies -874.447021 Eh
Sum of electronic and thermal Free Energies -874.511301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6359 0.5986 3.0797 3.2011

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8923 -114.6449 -108.9156 -20.7168 -7.3634 -1.3163

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