GENERAL INFO

Title: 000037832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -528.570888566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6213 1.8382 -0.0006 5.9142

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7624 -75.2676 -88.2634 9.7361 -0.0025 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -528.570935696 Eh
Zero-point correction 0.155313 Eh
Thermal correction to Energy 0.166318 Eh
Thermal correction to Enthalpy 0.167262 Eh
Thermal correction to Gibbs Free Energy 0.117667 Eh
Sum of electronic and zero-point Energies -528.415622 Eh
Sum of electronic and thermal Energies -528.404618 Eh
Sum of electronic and thermal Enthalpies -528.403673 Eh
Sum of electronic and thermal Free Energies -528.453268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2966 -2.6313 0.0006 5.9142

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2368 -78.9996 -88.2649 -9.9633 0.0021 0.0007

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