GENERAL INFO

Title: 000147050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -611.586669452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2247 1.0555 0.6980 1.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1952 -103.5759 -107.3148 5.8020 2.6521 0.7513

JOB |

Energies

Energy Value Units
SCF Done: -611.586690304 Eh
Zero-point correction 0.287669 Eh
Thermal correction to Energy 0.302041 Eh
Thermal correction to Enthalpy 0.302985 Eh
Thermal correction to Gibbs Free Energy 0.244583 Eh
Sum of electronic and zero-point Energies -611.299022 Eh
Sum of electronic and thermal Energies -611.284649 Eh
Sum of electronic and thermal Enthalpies -611.283705 Eh
Sum of electronic and thermal Free Energies -611.342107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5081 0.8762 0.2412 1.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1101 -99.5365 -107.1805 5.5610 0.9271 0.4907

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