GENERAL INFO

Title: 000056314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 1 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: -1296.10353208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5568 -2.3627 -0.2323 2.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5456 -114.1440 -127.2569 5.6483 1.7189 1.3023

JOB |

Energies

Energy Value Units
SCF Done: -1296.10350526 Eh
Zero-point correction 0.218340 Eh
Thermal correction to Energy 0.235428 Eh
Thermal correction to Enthalpy 0.236372 Eh
Thermal correction to Gibbs Free Energy 0.172775 Eh
Sum of electronic and zero-point Energies -1295.885165 Eh
Sum of electronic and thermal Energies -1295.868077 Eh
Sum of electronic and thermal Enthalpies -1295.867133 Eh
Sum of electronic and thermal Free Energies -1295.930730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4517 2.4364 0.1353 2.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0489 -113.7862 -127.3505 -5.1443 -1.4062 0.7100

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