GENERAL INFO

Title: 000052306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Br 4 N 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: -662.420078824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.9120 -0.0012 0.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1248 -145.9233 -153.9955 0.0005 -0.0127 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -662.420078825 Eh
Zero-point correction 0.177595 Eh
Thermal correction to Energy 0.196003 Eh
Thermal correction to Enthalpy 0.196947 Eh
Thermal correction to Gibbs Free Energy 0.128147 Eh
Sum of electronic and zero-point Energies -662.242484 Eh
Sum of electronic and thermal Energies -662.224076 Eh
Sum of electronic and thermal Enthalpies -662.223132 Eh
Sum of electronic and thermal Free Energies -662.291932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.9120 -0.0010 0.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1248 -146.0245 -153.9955 0.0001 0.0068 -0.0002

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