GENERAL INFO

Title: 000202511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 1 N 4 O 2
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: -1368.22484467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1074 2.1426 -0.8274 2.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3354 -144.9073 -121.9914 10.3438 -8.8971 4.2152

JOB |

Energies

Energy Value Units
SCF Done: -1368.22476956 Eh
Zero-point correction 0.229151 Eh
Thermal correction to Energy 0.246785 Eh
Thermal correction to Enthalpy 0.247729 Eh
Thermal correction to Gibbs Free Energy 0.180255 Eh
Sum of electronic and zero-point Energies -1367.995619 Eh
Sum of electronic and thermal Energies -1367.977984 Eh
Sum of electronic and thermal Enthalpies -1367.977040 Eh
Sum of electronic and thermal Free Energies -1368.044514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3446 2.0691 0.9416 2.2992

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1949 -147.1800 -121.0813 -12.0193 -6.1571 -5.2811

Report data Creative Commons License
This HTML file Creative Commons License