GENERAL INFO

Title: 000201209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 Cl 2 N 1 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: -1703.52844966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0300 -1.4701 -0.1759 1.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7182 -134.9623 -126.1951 10.1244 -8.5061 5.7770

JOB |

Energies

Energy Value Units
SCF Done: -1703.52845920 Eh
Zero-point correction 0.244680 Eh
Thermal correction to Energy 0.263441 Eh
Thermal correction to Enthalpy 0.264385 Eh
Thermal correction to Gibbs Free Energy 0.191871 Eh
Sum of electronic and zero-point Energies -1703.283779 Eh
Sum of electronic and thermal Energies -1703.265019 Eh
Sum of electronic and thermal Enthalpies -1703.264074 Eh
Sum of electronic and thermal Free Energies -1703.336588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1115 -0.4601 1.4030 1.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2759 -133.0078 -129.2231 -12.3460 6.9834 7.8597

Report data Creative Commons License
This HTML file Creative Commons License