GENERAL INFO

Title: 000217574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8ClNO
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: -860.905509265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5467 0.0006 -0.1385 2.5504

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8259 -56.5636 -68.3269 0.0016 -5.0360 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -860.905513844 Eh
Zero-point correction 0.136126 Eh
Thermal correction to Energy 0.146265 Eh
Thermal correction to Enthalpy 0.147209 Eh
Thermal correction to Gibbs Free Energy 0.097547 Eh
Sum of electronic and zero-point Energies -860.769388 Eh
Sum of electronic and thermal Energies -860.759249 Eh
Sum of electronic and thermal Enthalpies -860.758305 Eh
Sum of electronic and thermal Free Energies -860.807967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5490 0.0007 0.0849 2.5504

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4648 -56.5637 -68.1023 -0.0026 -4.9150 -0.0009

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