GENERAL INFO

Title: 000021611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Br 1 N 1 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: -642.978262691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2744 -0.0118 0.8426 4.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2397 -106.3556 -97.6969 -0.6630 -12.9660 0.5320

JOB |

Energies

Energy Value Units
SCF Done: -642.978208859 Eh
Zero-point correction 0.187458 Eh
Thermal correction to Energy 0.200262 Eh
Thermal correction to Enthalpy 0.201206 Eh
Thermal correction to Gibbs Free Energy 0.145767 Eh
Sum of electronic and zero-point Energies -642.790751 Eh
Sum of electronic and thermal Energies -642.777947 Eh
Sum of electronic and thermal Enthalpies -642.777002 Eh
Sum of electronic and thermal Free Energies -642.832442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3449 0.0024 0.3217 4.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1544 -106.3854 -94.3837 0.1312 12.3482 0.0712

Report data Creative Commons License
This HTML file Creative Commons License