GENERAL INFO

Title: 000107636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -1351.34659962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1951 -1.6510 1.6099 3.9403

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4515 -130.6780 -122.3415 -9.4667 3.2684 7.8115

JOB |

Energies

Energy Value Units
SCF Done: -1351.34661873 Eh
Zero-point correction 0.230785 Eh
Thermal correction to Energy 0.249514 Eh
Thermal correction to Enthalpy 0.250458 Eh
Thermal correction to Gibbs Free Energy 0.182202 Eh
Sum of electronic and zero-point Energies -1351.115834 Eh
Sum of electronic and thermal Energies -1351.097104 Eh
Sum of electronic and thermal Enthalpies -1351.096160 Eh
Sum of electronic and thermal Free Energies -1351.164416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1083 -1.3100 2.0364 3.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8171 -127.1800 -125.1721 -8.1870 5.3438 8.6250

Report data Creative Commons License
This HTML file Creative Commons License