GENERAL INFO

Title: 000043432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 Br 4 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -956.328480910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.7154 6.2080 -0.9004 19.7387

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0898 -150.2931 -174.4531 -23.6031 8.6471 3.8467

JOB |

Energies

Energy Value Units
SCF Done: -956.328469698 Eh
Zero-point correction 0.364267 Eh
Thermal correction to Energy 0.392207 Eh
Thermal correction to Enthalpy 0.393151 Eh
Thermal correction to Gibbs Free Energy 0.296242 Eh
Sum of electronic and zero-point Energies -955.964203 Eh
Sum of electronic and thermal Energies -955.936263 Eh
Sum of electronic and thermal Enthalpies -955.935319 Eh
Sum of electronic and thermal Free Energies -956.032227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.5062 -5.9602 0.5142 25.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.5707 -155.2292 -169.6667 -30.0193 -3.4832 -9.8115

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