GENERAL INFO

Title: 000144752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -604.630962234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3508 -1.7312 1.2158 2.5100

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7705 -97.0385 -97.0006 4.9626 3.3399 1.9594

JOB |

Energies

Energy Value Units
SCF Done: -604.630955726 Eh
Zero-point correction 0.165031 Eh
Thermal correction to Energy 0.177563 Eh
Thermal correction to Enthalpy 0.178507 Eh
Thermal correction to Gibbs Free Energy 0.123876 Eh
Sum of electronic and zero-point Energies -604.465924 Eh
Sum of electronic and thermal Energies -604.453393 Eh
Sum of electronic and thermal Enthalpies -604.452449 Eh
Sum of electronic and thermal Free Energies -604.507080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3229 0.6164 2.0421 2.5100

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2704 -96.6012 -98.0481 3.6149 -2.9307 -2.3133

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