GENERAL INFO

Title: 000249666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10ClNO
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: -1090.52152924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1443 -0.4379 -0.2365 1.2478

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9394 -98.4329 -101.7220 -11.9497 1.6786 -1.4347

JOB |

Energies

Energy Value Units
SCF Done: -1090.52154616 Eh
Zero-point correction 0.195549 Eh
Thermal correction to Energy 0.208794 Eh
Thermal correction to Enthalpy 0.209738 Eh
Thermal correction to Gibbs Free Energy 0.155986 Eh
Sum of electronic and zero-point Energies -1090.325997 Eh
Sum of electronic and thermal Energies -1090.312752 Eh
Sum of electronic and thermal Enthalpies -1090.311808 Eh
Sum of electronic and thermal Free Energies -1090.365561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0869 0.5568 0.2569 1.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8657 -95.1637 -101.8606 13.4320 -0.9875 -1.3830

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