GENERAL INFO

Title: 000243518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8BrN
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: -225.026364754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6215 -0.9828 1.1997 2.2437

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0375 -44.4648 -51.4552 2.6503 -0.3369 -2.3335

JOB |

Energies

Energy Value Units
SCF Done: -225.026382021 Eh
Zero-point correction 0.113087 Eh
Thermal correction to Energy 0.120970 Eh
Thermal correction to Enthalpy 0.121914 Eh
Thermal correction to Gibbs Free Energy 0.080159 Eh
Sum of electronic and zero-point Energies -224.913295 Eh
Sum of electronic and thermal Energies -224.905412 Eh
Sum of electronic and thermal Enthalpies -224.904468 Eh
Sum of electronic and thermal Free Energies -224.946223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0253 0.0486 0.9642 2.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3298 -41.0186 -51.9572 1.3297 -0.9511 1.7754

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