GENERAL INFO

Title: 000241801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17Br2N
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: -738.555793492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7846 -0.3749 -0.1124 0.8768

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7425 -145.5827 -139.4937 -0.0638 0.9278 4.5588

JOB |

Energies

Energy Value Units
SCF Done: -738.555784127 Eh
Zero-point correction 0.294154 Eh
Thermal correction to Energy 0.312799 Eh
Thermal correction to Enthalpy 0.313743 Eh
Thermal correction to Gibbs Free Energy 0.242709 Eh
Sum of electronic and zero-point Energies -738.261630 Eh
Sum of electronic and thermal Energies -738.242985 Eh
Sum of electronic and thermal Enthalpies -738.242041 Eh
Sum of electronic and thermal Free Energies -738.313076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7977 0.3423 0.1238 0.8768

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4610 -145.8326 -139.3264 -0.1139 -1.2512 4.3857

Report data Creative Commons License
This HTML file Creative Commons License