GENERAL INFO

Title: 000035102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 Br 1 N 5
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: -599.636552001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3754 5.1914 0.0004 6.1923

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7653 -94.2475 -94.4141 -13.6274 0.0374 -0.0398

JOB |

Energies

Energy Value Units
SCF Done: -599.636581717 Eh
Zero-point correction 0.225156 Eh
Thermal correction to Energy 0.240078 Eh
Thermal correction to Enthalpy 0.241022 Eh
Thermal correction to Gibbs Free Energy 0.180112 Eh
Sum of electronic and zero-point Energies -599.411426 Eh
Sum of electronic and thermal Energies -599.396504 Eh
Sum of electronic and thermal Enthalpies -599.395560 Eh
Sum of electronic and thermal Free Energies -599.456469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7021 2.4121 -0.0125 6.1913

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4957 -77.0055 -94.4143 6.6600 -0.0008 0.0593

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