GENERAL INFO

Title: 000147982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 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: -876.752247454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4133 0.8116 2.1073 3.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8159 -133.6968 -134.2513 0.3607 13.2563 10.0161

JOB |

Energies

Energy Value Units
SCF Done: -876.752186656 Eh
Zero-point correction 0.303523 Eh
Thermal correction to Energy 0.321868 Eh
Thermal correction to Enthalpy 0.322812 Eh
Thermal correction to Gibbs Free Energy 0.253969 Eh
Sum of electronic and zero-point Energies -876.448664 Eh
Sum of electronic and thermal Energies -876.430319 Eh
Sum of electronic and thermal Enthalpies -876.429375 Eh
Sum of electronic and thermal Free Energies -876.498218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5616 -1.2535 1.6701 3.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8264 -125.0478 -142.1247 0.7985 -9.3446 -8.1592

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