GENERAL INFO

Title: 000096689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 2 O 3
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: -874.692108160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0638 2.8567 -0.6470 3.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9011 -117.0936 -112.1772 26.7263 8.7478 -6.3209

JOB |

Energies

Energy Value Units
SCF Done: -874.692091856 Eh
Zero-point correction 0.233507 Eh
Thermal correction to Energy 0.249792 Eh
Thermal correction to Enthalpy 0.250736 Eh
Thermal correction to Gibbs Free Energy 0.188619 Eh
Sum of electronic and zero-point Energies -874.458585 Eh
Sum of electronic and thermal Energies -874.442300 Eh
Sum of electronic and thermal Enthalpies -874.441356 Eh
Sum of electronic and thermal Free Energies -874.503473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3830 -1.8581 1.9251 3.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9121 -125.5951 -109.9054 -23.5643 4.3186 2.7661

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