GENERAL INFO

Title: 000065741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 1 N 1 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: -1090.50873000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4534 4.9864 0.6790 5.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8997 -109.5992 -94.7809 -2.5817 -4.2236 -1.5374

JOB |

Energies

Energy Value Units
SCF Done: -1090.50869383 Eh
Zero-point correction 0.194079 Eh
Thermal correction to Energy 0.207604 Eh
Thermal correction to Enthalpy 0.208549 Eh
Thermal correction to Gibbs Free Energy 0.151348 Eh
Sum of electronic and zero-point Energies -1090.314614 Eh
Sum of electronic and thermal Energies -1090.301089 Eh
Sum of electronic and thermal Enthalpies -1090.300145 Eh
Sum of electronic and thermal Free Energies -1090.357346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1464 -5.0357 0.3868 5.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2580 -105.9294 -94.6070 5.0180 3.6567 2.5460

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