GENERAL INFO

Title: 000063773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Br 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: -814.582221608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3408 1.9638 -0.2740 2.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6661 -130.5673 -118.4297 7.2890 -0.7880 1.0688

JOB |

Energies

Energy Value Units
SCF Done: -814.582212278 Eh
Zero-point correction 0.248639 Eh
Thermal correction to Energy 0.266202 Eh
Thermal correction to Enthalpy 0.267146 Eh
Thermal correction to Gibbs Free Energy 0.201668 Eh
Sum of electronic and zero-point Energies -814.333574 Eh
Sum of electronic and thermal Energies -814.316010 Eh
Sum of electronic and thermal Enthalpies -814.315066 Eh
Sum of electronic and thermal Free Energies -814.380544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4160 1.7954 0.7089 2.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2775 -128.8677 -119.5232 -5.3251 -1.8929 -3.5464

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