GENERAL INFO

Title: 000029569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 1 N 3 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: -1466.72138487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3940 -2.0700 0.1530 2.1127

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1812 -149.9155 -139.0745 1.1663 1.3542 -6.9817

JOB |

Energies

Energy Value Units
SCF Done: -1466.72140392 Eh
Zero-point correction 0.274544 Eh
Thermal correction to Energy 0.295106 Eh
Thermal correction to Enthalpy 0.296050 Eh
Thermal correction to Gibbs Free Energy 0.223351 Eh
Sum of electronic and zero-point Energies -1466.446860 Eh
Sum of electronic and thermal Energies -1466.426298 Eh
Sum of electronic and thermal Enthalpies -1466.425354 Eh
Sum of electronic and thermal Free Energies -1466.498053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9970 0.6359 0.2637 2.1123

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9068 -126.6265 -138.2613 12.3441 -5.5090 3.1370

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