GENERAL INFO

Title: 000091175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Br 1 N 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: -378.472673672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4828 1.1165 -0.0583 3.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1278 -67.8927 -67.7077 -1.8391 -1.1922 -2.5442

JOB |

Energies

Energy Value Units
SCF Done: -378.472661854 Eh
Zero-point correction 0.160507 Eh
Thermal correction to Energy 0.170715 Eh
Thermal correction to Enthalpy 0.171659 Eh
Thermal correction to Gibbs Free Energy 0.123601 Eh
Sum of electronic and zero-point Energies -378.312154 Eh
Sum of electronic and thermal Energies -378.301947 Eh
Sum of electronic and thermal Enthalpies -378.301003 Eh
Sum of electronic and thermal Free Energies -378.349061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5131 0.6696 -0.7699 3.6582

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0838 -65.2829 -70.3056 1.0047 -3.0552 -0.6774

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