GENERAL INFO

Title: 000063696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 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: -1261.18105042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5650 1.3737 1.5137 3.2799

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4193 -127.5415 -121.9550 4.0145 2.6570 0.0953

JOB |

Energies

Energy Value Units
SCF Done: -1261.18106782 Eh
Zero-point correction 0.248991 Eh
Thermal correction to Energy 0.266526 Eh
Thermal correction to Enthalpy 0.267470 Eh
Thermal correction to Gibbs Free Energy 0.201740 Eh
Sum of electronic and zero-point Energies -1260.932077 Eh
Sum of electronic and thermal Energies -1260.914542 Eh
Sum of electronic and thermal Enthalpies -1260.913597 Eh
Sum of electronic and thermal Free Energies -1260.979328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5336 0.7783 -1.9325 3.2802

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3764 -127.2308 -121.8054 -2.1539 4.4908 1.7132

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