GENERAL INFO

Title: 000108947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 1 N 1 O 2
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: -974.098926724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1929 -2.4464 -2.1049 4.5398

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6253 -69.8678 -78.6712 0.0443 -5.1675 -0.5467

JOB |

Energies

Energy Value Units
SCF Done: -974.098951348 Eh
Zero-point correction 0.146362 Eh
Thermal correction to Energy 0.157540 Eh
Thermal correction to Enthalpy 0.158484 Eh
Thermal correction to Gibbs Free Energy 0.108129 Eh
Sum of electronic and zero-point Energies -973.952589 Eh
Sum of electronic and thermal Energies -973.941412 Eh
Sum of electronic and thermal Enthalpies -973.940467 Eh
Sum of electronic and thermal Free Energies -973.990823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7410 2.8642 2.2125 4.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6516 -69.5044 -77.9275 -3.5001 3.9879 0.4029

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