GENERAL INFO

Title: 000088200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 1 N 2 O 1
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: -915.098434312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4734 -1.7653 0.0448 1.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6387 -59.4402 -75.6543 18.4700 -0.1345 0.0302

JOB |

Energies

Energy Value Units
SCF Done: -915.098438534 Eh
Zero-point correction 0.132269 Eh
Thermal correction to Energy 0.141734 Eh
Thermal correction to Enthalpy 0.142678 Eh
Thermal correction to Gibbs Free Energy 0.097546 Eh
Sum of electronic and zero-point Energies -914.966170 Eh
Sum of electronic and thermal Energies -914.956705 Eh
Sum of electronic and thermal Enthalpies -914.955761 Eh
Sum of electronic and thermal Free Energies -915.000893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5187 -1.7526 0.0441 1.8283

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9621 -58.6570 -75.6540 18.8949 -0.1518 0.0187

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