GENERAL INFO

Title: 000232349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14ClNO3
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: -1319.29784612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5584 0.3004 0.1162 0.6446

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3694 -120.5614 -122.2333 2.8965 5.6247 2.0536

JOB |

Energies

Energy Value Units
SCF Done: -1319.29784599 Eh
Zero-point correction 0.256516 Eh
Thermal correction to Energy 0.275907 Eh
Thermal correction to Enthalpy 0.276852 Eh
Thermal correction to Gibbs Free Energy 0.204951 Eh
Sum of electronic and zero-point Energies -1319.041330 Eh
Sum of electronic and thermal Energies -1319.021939 Eh
Sum of electronic and thermal Enthalpies -1319.020994 Eh
Sum of electronic and thermal Free Energies -1319.092895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5632 -0.2759 -0.1496 0.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5296 -120.7400 -121.5990 -2.9395 -5.7031 1.9671

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