GENERAL INFO

Title: 000040079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25871
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: -874.783451351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9870 -2.0346 -0.1853 5.3892

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5121 -97.7743 -113.4034 8.4283 0.6474 1.0340

JOB |

Energies

Energy Value Units
SCF Done: -874.783428474 Eh
Zero-point correction 0.234446 Eh
Thermal correction to Energy 0.250867 Eh
Thermal correction to Enthalpy 0.251811 Eh
Thermal correction to Gibbs Free Energy 0.188542 Eh
Sum of electronic and zero-point Energies -874.548982 Eh
Sum of electronic and thermal Energies -874.532562 Eh
Sum of electronic and thermal Enthalpies -874.531617 Eh
Sum of electronic and thermal Free Energies -874.594887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0356 1.9203 0.0023 5.3893

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6717 -98.3901 -113.4731 8.2726 -0.1024 -0.1180

Report data Creative Commons License
This HTML file Creative Commons License