GENERAL INFO

Title: 000021124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -1183.85190826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3485 -0.4420 2.0146 2.4643

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6264 -103.2123 -114.2764 4.0403 -1.8053 0.2356

JOB |

Energies

Energy Value Units
SCF Done: -1183.85194780 Eh
Zero-point correction 0.217749 Eh
Thermal correction to Energy 0.232330 Eh
Thermal correction to Enthalpy 0.233274 Eh
Thermal correction to Gibbs Free Energy 0.174422 Eh
Sum of electronic and zero-point Energies -1183.634199 Eh
Sum of electronic and thermal Energies -1183.619618 Eh
Sum of electronic and thermal Enthalpies -1183.618674 Eh
Sum of electronic and thermal Free Energies -1183.677525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2681 0.0790 -2.1114 2.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7774 -102.0356 -113.9298 -5.1645 -2.1249 1.1621

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