GENERAL INFO

Title: 000113958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -460.552627187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3929 0.0003 0.8198 3.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2122 -82.6188 -87.0071 -0.0013 -0.8534 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -460.552635387 Eh
Zero-point correction 0.281951 Eh
Thermal correction to Energy 0.296558 Eh
Thermal correction to Enthalpy 0.297502 Eh
Thermal correction to Gibbs Free Energy 0.241585 Eh
Sum of electronic and zero-point Energies -460.270685 Eh
Sum of electronic and thermal Energies -460.256078 Eh
Sum of electronic and thermal Enthalpies -460.255133 Eh
Sum of electronic and thermal Free Energies -460.311051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4227 0.0000 0.6850 3.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8051 -82.6185 -86.9457 -0.0002 0.1246 0.0000

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