GENERAL INFO

Title: 000005028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Br 2 N 2 O 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: -942.948496381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2421 1.9238 2.2521 4.3914

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2481 -145.8037 -159.0266 3.3142 -4.5140 -2.3960

JOB |

Energies

Energy Value Units
SCF Done: -942.948456675 Eh
Zero-point correction 0.291900 Eh
Thermal correction to Energy 0.315101 Eh
Thermal correction to Enthalpy 0.316045 Eh
Thermal correction to Gibbs Free Energy 0.236013 Eh
Sum of electronic and zero-point Energies -942.656557 Eh
Sum of electronic and thermal Energies -942.633355 Eh
Sum of electronic and thermal Enthalpies -942.632411 Eh
Sum of electronic and thermal Free Energies -942.712444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1155 3.0104 -0.7172 4.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0875 -153.1084 -152.0362 0.1522 -4.6041 6.8930

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