GENERAL INFO

Title: 000202407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Cl 1 N 3 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: -1314.29458407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4468 7.2868 -1.8473 7.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6422 -103.9172 -126.1477 7.8263 0.1559 0.6998

JOB |

Energies

Energy Value Units
SCF Done: -1314.29456464 Eh
Zero-point correction 0.235467 Eh
Thermal correction to Energy 0.253697 Eh
Thermal correction to Enthalpy 0.254641 Eh
Thermal correction to Gibbs Free Energy 0.189095 Eh
Sum of electronic and zero-point Energies -1314.059098 Eh
Sum of electronic and thermal Energies -1314.040868 Eh
Sum of electronic and thermal Enthalpies -1314.039924 Eh
Sum of electronic and thermal Free Energies -1314.105470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1281 7.2036 1.8826 7.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0336 -102.2517 -126.1365 -3.5857 0.7959 0.0667

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