GENERAL INFO

Title: 000184884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 Br 1 N 3
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: -755.462634652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1487 -0.0020 -0.0263 2.1489

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8149 -109.1925 -123.1652 16.2230 -0.0196 -0.1487

JOB |

Energies

Energy Value Units
SCF Done: -755.462590974 Eh
Zero-point correction 0.236135 Eh
Thermal correction to Energy 0.250423 Eh
Thermal correction to Enthalpy 0.251368 Eh
Thermal correction to Gibbs Free Energy 0.193352 Eh
Sum of electronic and zero-point Energies -755.226456 Eh
Sum of electronic and thermal Energies -755.212168 Eh
Sum of electronic and thermal Enthalpies -755.211223 Eh
Sum of electronic and thermal Free Energies -755.269239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1122 -0.3978 0.0006 2.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5784 -103.7450 -123.1628 13.5109 0.0003 0.0070

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