GENERAL INFO

Title: 000246402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12ClNO3
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: -1318.14273636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5039 -5.0860 0.1545 6.1781

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3063 -122.6448 -122.4915 1.2439 -11.4327 -3.2936

JOB |

Energies

Energy Value Units
SCF Done: -1318.14273531 Eh
Zero-point correction 0.236925 Eh
Thermal correction to Energy 0.254625 Eh
Thermal correction to Enthalpy 0.255570 Eh
Thermal correction to Gibbs Free Energy 0.187466 Eh
Sum of electronic and zero-point Energies -1317.905810 Eh
Sum of electronic and thermal Energies -1317.888110 Eh
Sum of electronic and thermal Enthalpies -1317.887166 Eh
Sum of electronic and thermal Free Energies -1317.955269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3063 5.0723 -1.2283 6.1780

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3263 -122.6362 -119.8568 1.7828 11.6785 -2.0413

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