GENERAL INFO

Title: 000138605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Br 1 N 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: -568.733749855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6487 -2.0980 0.0664 2.1970

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6731 -87.8122 -103.5591 13.5307 -0.5160 -0.4049

JOB |

Energies

Energy Value Units
SCF Done: -568.733750939 Eh
Zero-point correction 0.189099 Eh
Thermal correction to Energy 0.201996 Eh
Thermal correction to Enthalpy 0.202940 Eh
Thermal correction to Gibbs Free Energy 0.146473 Eh
Sum of electronic and zero-point Energies -568.544652 Eh
Sum of electronic and thermal Energies -568.531755 Eh
Sum of electronic and thermal Enthalpies -568.530811 Eh
Sum of electronic and thermal Free Energies -568.587278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5965 -2.1144 0.0069 2.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7582 -87.3260 -103.5677 -15.8211 0.0317 0.0129

Report data Creative Commons License
This HTML file Creative Commons License