GENERAL INFO

Title: 000208775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -833.242326663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0752 1.0057 -0.2563 3.2456

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1279 -106.2930 -127.8825 -3.4039 0.8089 -6.2661

JOB |

Energies

Energy Value Units
SCF Done: -833.242356983 Eh
Zero-point correction 0.215618 Eh
Thermal correction to Energy 0.231871 Eh
Thermal correction to Enthalpy 0.232815 Eh
Thermal correction to Gibbs Free Energy 0.168979 Eh
Sum of electronic and zero-point Energies -833.026739 Eh
Sum of electronic and thermal Energies -833.010486 Eh
Sum of electronic and thermal Enthalpies -833.009542 Eh
Sum of electronic and thermal Free Energies -833.073378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1829 0.6343 0.0035 3.2455

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3387 -105.7320 -129.5705 6.9039 -0.0131 -0.0350

Report data Creative Commons License
This HTML file Creative Commons License