GENERAL INFO

Title: 000299593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10BrN
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: -264.258693060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3342 2.1211 -1.2105 2.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0936 -53.3358 -53.1904 -2.8805 -0.0275 0.6221

JOB |

Energies

Energy Value Units
SCF Done: -264.258756649 Eh
Zero-point correction 0.140494 Eh
Thermal correction to Energy 0.149484 Eh
Thermal correction to Enthalpy 0.150428 Eh
Thermal correction to Gibbs Free Energy 0.105420 Eh
Sum of electronic and zero-point Energies -264.118262 Eh
Sum of electronic and thermal Energies -264.109273 Eh
Sum of electronic and thermal Enthalpies -264.108329 Eh
Sum of electronic and thermal Free Energies -264.153337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1001 1.7455 -0.5367 2.7830

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3867 -50.4451 -52.8652 -1.1793 -1.0607 0.2780

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