GENERAL INFO

Title: 000122906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Br 1 Cl 1 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: -1255.76310444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4132 0.2519 1.4501 4.6522

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6176 -135.5940 -131.8633 -5.1180 1.5537 0.2561

JOB |

Energies

Energy Value Units
SCF Done: -1255.76306724 Eh
Zero-point correction 0.222539 Eh
Thermal correction to Energy 0.240483 Eh
Thermal correction to Enthalpy 0.241427 Eh
Thermal correction to Gibbs Free Energy 0.170345 Eh
Sum of electronic and zero-point Energies -1255.540528 Eh
Sum of electronic and thermal Energies -1255.522584 Eh
Sum of electronic and thermal Enthalpies -1255.521640 Eh
Sum of electronic and thermal Free Energies -1255.592722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9150 -2.1922 1.2291 4.6523

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8929 -129.9660 -131.3497 -7.7933 -0.0837 0.4757

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