GENERAL INFO

Title: 000125123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 Br 1 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: -815.940698180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3175 -10.0994 -2.1471 13.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6637 -119.2342 -129.8608 1.6963 4.2432 -6.7833

JOB |

Energies

Energy Value Units
SCF Done: -815.940657171 Eh
Zero-point correction 0.287618 Eh
Thermal correction to Energy 0.306240 Eh
Thermal correction to Enthalpy 0.307184 Eh
Thermal correction to Gibbs Free Energy 0.239669 Eh
Sum of electronic and zero-point Energies -815.653040 Eh
Sum of electronic and thermal Energies -815.634417 Eh
Sum of electronic and thermal Enthalpies -815.633473 Eh
Sum of electronic and thermal Free Energies -815.700988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6677 8.8936 -0.7332 13.9080

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6448 -118.2598 -128.4645 6.0815 -2.4699 7.8486

Report data Creative Commons License
This HTML file Creative Commons License