GENERAL INFO

Title: 000149058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 1 N 4
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: -1219.15477088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1408 3.6323 0.4829 3.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4738 -116.8763 -113.5494 2.9307 -6.5157 -0.6847

JOB |

Energies

Energy Value Units
SCF Done: -1219.15478590 Eh
Zero-point correction 0.242594 Eh
Thermal correction to Energy 0.259360 Eh
Thermal correction to Enthalpy 0.260304 Eh
Thermal correction to Gibbs Free Energy 0.196848 Eh
Sum of electronic and zero-point Energies -1218.912192 Eh
Sum of electronic and thermal Energies -1218.895426 Eh
Sum of electronic and thermal Enthalpies -1218.894482 Eh
Sum of electronic and thermal Free Energies -1218.957938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1466 3.6606 0.1582 3.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5076 -116.8555 -114.1329 1.0195 -5.7463 0.3936

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