GENERAL INFO

Title: 000077253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 1 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: -1165.66105399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0433 -2.9891 -2.1421 6.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1003 -97.9685 -106.7145 -2.7457 5.5939 -2.5369

JOB |

Energies

Energy Value Units
SCF Done: -1165.66105064 Eh
Zero-point correction 0.198251 Eh
Thermal correction to Energy 0.212978 Eh
Thermal correction to Enthalpy 0.213923 Eh
Thermal correction to Gibbs Free Energy 0.154710 Eh
Sum of electronic and zero-point Energies -1165.462800 Eh
Sum of electronic and thermal Energies -1165.448072 Eh
Sum of electronic and thermal Enthalpies -1165.447128 Eh
Sum of electronic and thermal Free Energies -1165.506341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0568 -2.9336 2.1865 6.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7403 -97.8086 -106.8050 1.5273 6.4788 2.3796

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