GENERAL INFO

Title: 000297887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6ClNO2
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: -934.846835982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3255 -2.4743 0.0503 4.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2779 -67.8673 -70.8934 5.1415 -0.1023 -0.1531

JOB |

Energies

Energy Value Units
SCF Done: -934.846845121 Eh
Zero-point correction 0.117396 Eh
Thermal correction to Energy 0.127622 Eh
Thermal correction to Enthalpy 0.128566 Eh
Thermal correction to Gibbs Free Energy 0.079414 Eh
Sum of electronic and zero-point Energies -934.729449 Eh
Sum of electronic and thermal Energies -934.719223 Eh
Sum of electronic and thermal Enthalpies -934.718279 Eh
Sum of electronic and thermal Free Energies -934.767431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1968 3.8228 0.0620 4.9837

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0407 -64.8815 -70.8922 -0.8118 0.0257 0.2064

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