GENERAL INFO

Title: 000089924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Br 1 Cl 2 N 1 O 2
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: -1794.81389944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9348 -1.2098 0.8081 1.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7588 -167.5872 -162.0334 -0.7646 -3.5198 2.3935

JOB |

Energies

Energy Value Units
SCF Done: -1794.81392590 Eh
Zero-point correction 0.291948 Eh
Thermal correction to Energy 0.314652 Eh
Thermal correction to Enthalpy 0.315597 Eh
Thermal correction to Gibbs Free Energy 0.233706 Eh
Sum of electronic and zero-point Energies -1794.521978 Eh
Sum of electronic and thermal Energies -1794.499274 Eh
Sum of electronic and thermal Enthalpies -1794.498329 Eh
Sum of electronic and thermal Free Energies -1794.580220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8843 1.4513 0.3188 1.7292

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9830 -168.7259 -161.1157 1.1592 3.7898 0.2908

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