GENERAL INFO

Title: 000176578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 Br 1 Cl 1 N 2 O 4
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: -1536.22850670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2656 -0.7447 -2.6673 4.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2986 -145.4265 -156.1208 -1.7488 9.5116 4.8389

JOB |

Energies

Energy Value Units
SCF Done: -1536.22852242 Eh
Zero-point correction 0.234362 Eh
Thermal correction to Energy 0.256541 Eh
Thermal correction to Enthalpy 0.257485 Eh
Thermal correction to Gibbs Free Energy 0.178831 Eh
Sum of electronic and zero-point Energies -1535.994161 Eh
Sum of electronic and thermal Energies -1535.971981 Eh
Sum of electronic and thermal Enthalpies -1535.971037 Eh
Sum of electronic and thermal Free Energies -1536.049691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8271 3.5085 2.3103 4.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6676 -156.4714 -157.4433 14.9349 -3.6218 8.7067

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