GENERAL INFO

Title: 000220998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8BrNO
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: -300.232504986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6121 -1.2136 2.1414 2.5363

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1604 -62.3382 -54.9803 -1.1645 -2.5583 1.2510

JOB |

Energies

Energy Value Units
SCF Done: -300.232480574 Eh
Zero-point correction 0.119437 Eh
Thermal correction to Energy 0.128043 Eh
Thermal correction to Enthalpy 0.128987 Eh
Thermal correction to Gibbs Free Energy 0.084580 Eh
Sum of electronic and zero-point Energies -300.113044 Eh
Sum of electronic and thermal Energies -300.104438 Eh
Sum of electronic and thermal Enthalpies -300.103494 Eh
Sum of electronic and thermal Free Energies -300.147901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4143 -0.2310 2.4914 2.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8785 -46.7354 -51.2658 -4.9556 2.8834 6.0536

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