GENERAL INFO

Title: 000077616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Br 1 N 1 O 1
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: -413.195798089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7625 -2.1507 0.4383 2.8150

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0971 -70.6743 -69.9248 -8.0383 4.4193 -1.8942

JOB |

Energies

Energy Value Units
SCF Done: -413.195829771 Eh
Zero-point correction 0.115217 Eh
Thermal correction to Energy 0.124174 Eh
Thermal correction to Enthalpy 0.125118 Eh
Thermal correction to Gibbs Free Energy 0.078705 Eh
Sum of electronic and zero-point Energies -413.080612 Eh
Sum of electronic and thermal Energies -413.071656 Eh
Sum of electronic and thermal Enthalpies -413.070712 Eh
Sum of electronic and thermal Free Energies -413.117125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5386 -2.3536 0.1260 2.8147

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0363 -61.6226 -71.2880 13.3557 -0.0740 0.3429

Report data Creative Commons License
This HTML file Creative Commons License