GENERAL INFO

Title: 000270186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16ClNO2
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: -1397.59859325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3647 0.9574 -0.1708 2.5569

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3788 -113.2426 -144.4526 -5.5081 0.9880 -3.4689

JOB |

Energies

Energy Value Units
SCF Done: -1397.59859779 Eh
Zero-point correction 0.297683 Eh
Thermal correction to Energy 0.319135 Eh
Thermal correction to Enthalpy 0.320079 Eh
Thermal correction to Gibbs Free Energy 0.244629 Eh
Sum of electronic and zero-point Energies -1397.300914 Eh
Sum of electronic and thermal Energies -1397.279463 Eh
Sum of electronic and thermal Enthalpies -1397.278519 Eh
Sum of electronic and thermal Free Energies -1397.353969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3271 1.0584 -0.0031 2.5565

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8447 -113.3773 -144.8164 6.8123 0.0066 0.3283

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