GENERAL INFO

Title: 000282116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8ClNO2
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: -1202.50840937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5082 3.6599 -0.0027 6.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2363 -120.1531 -102.7208 6.9997 -0.0048 0.0317

JOB |

Energies

Energy Value Units
SCF Done: -1202.50841594 Eh
Zero-point correction 0.180963 Eh
Thermal correction to Energy 0.194407 Eh
Thermal correction to Enthalpy 0.195351 Eh
Thermal correction to Gibbs Free Energy 0.139341 Eh
Sum of electronic and zero-point Energies -1202.327453 Eh
Sum of electronic and thermal Energies -1202.314009 Eh
Sum of electronic and thermal Enthalpies -1202.313065 Eh
Sum of electronic and thermal Free Energies -1202.369075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4056 -3.8099 0.0044 6.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9309 -119.1923 -102.7210 -9.5928 0.0110 0.0396

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