GENERAL INFO

Title: 000161719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Br 2 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: -974.357232785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1943 0.2975 -0.0079 3.2081

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3794 -140.9927 -148.3646 -26.7943 -0.1305 -0.0170

JOB |

Energies

Energy Value Units
SCF Done: -974.357231271 Eh
Zero-point correction 0.196686 Eh
Thermal correction to Energy 0.214680 Eh
Thermal correction to Enthalpy 0.215625 Eh
Thermal correction to Gibbs Free Energy 0.150098 Eh
Sum of electronic and zero-point Energies -974.160546 Eh
Sum of electronic and thermal Energies -974.142551 Eh
Sum of electronic and thermal Enthalpies -974.141607 Eh
Sum of electronic and thermal Free Energies -974.207133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1951 -0.2880 0.0029 3.2081

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0424 -141.1600 -148.3641 27.0747 -0.0015 -0.0041

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