GENERAL INFO

Title: 000012123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -452.449079145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2370 -2.5693 -0.0086 2.8515

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7434 -66.8945 -77.3081 15.1099 0.0241 -0.0126

JOB |

Energies

Energy Value Units
SCF Done: -452.449139003 Eh
Zero-point correction 0.142002 Eh
Thermal correction to Energy 0.151912 Eh
Thermal correction to Enthalpy 0.152856 Eh
Thermal correction to Gibbs Free Energy 0.104859 Eh
Sum of electronic and zero-point Energies -452.307137 Eh
Sum of electronic and thermal Energies -452.297227 Eh
Sum of electronic and thermal Enthalpies -452.296283 Eh
Sum of electronic and thermal Free Energies -452.344280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7990 -2.7374 0.0094 2.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8313 -63.7220 -77.3088 -15.1318 0.0377 0.0024

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