GENERAL INFO

Title: 000213862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13ClN2O
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: -1299.21195502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1420 -3.1910 0.7384 3.4687

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8627 -150.2423 -124.4095 -9.3844 2.4045 -8.0707

JOB |

Energies

Energy Value Units
SCF Done: -1299.21196305 Eh
Zero-point correction 0.258053 Eh
Thermal correction to Energy 0.274667 Eh
Thermal correction to Enthalpy 0.275612 Eh
Thermal correction to Gibbs Free Energy 0.213309 Eh
Sum of electronic and zero-point Energies -1298.953910 Eh
Sum of electronic and thermal Energies -1298.937296 Eh
Sum of electronic and thermal Enthalpies -1298.936351 Eh
Sum of electronic and thermal Free Energies -1298.998654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1576 3.1493 0.8802 3.4688

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9720 -152.6252 -123.6607 -8.4176 -2.8903 6.8540

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