GENERAL INFO

Title: 000101357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -643.922959329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6797 -3.6363 -0.4893 5.1964

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1161 -94.8879 -107.6299 2.1125 1.1220 -1.1999

JOB |

Energies

Energy Value Units
SCF Done: -643.922957745 Eh
Zero-point correction 0.194683 Eh
Thermal correction to Energy 0.208310 Eh
Thermal correction to Enthalpy 0.209254 Eh
Thermal correction to Gibbs Free Energy 0.151627 Eh
Sum of electronic and zero-point Energies -643.728274 Eh
Sum of electronic and thermal Energies -643.714648 Eh
Sum of electronic and thermal Enthalpies -643.713704 Eh
Sum of electronic and thermal Free Energies -643.771331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6965 3.6106 -0.5500 5.1965

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8802 -94.8921 -107.6921 6.5836 -1.7943 0.9582

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