GENERAL INFO

Title: 000002607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1298.03383916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9669 0.0169 -1.3425 1.6545

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0112 -123.0204 -128.8965 4.7706 3.0440 -6.1556

JOB |

Energies

Energy Value Units
SCF Done: -1298.03381334 Eh
Zero-point correction 0.235566 Eh
Thermal correction to Energy 0.251883 Eh
Thermal correction to Enthalpy 0.252827 Eh
Thermal correction to Gibbs Free Energy 0.190928 Eh
Sum of electronic and zero-point Energies -1297.798247 Eh
Sum of electronic and thermal Energies -1297.781931 Eh
Sum of electronic and thermal Enthalpies -1297.780986 Eh
Sum of electronic and thermal Free Energies -1297.842886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0162 -0.6957 -1.1050 1.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1856 -118.4910 -132.8952 3.2444 -4.6276 -0.0568

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