GENERAL INFO

Title: 000220792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133147
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: -300.226428890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9983 -1.4701 -0.1478 2.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1347 -58.2006 -53.4374 -1.6742 0.8867 -3.6840

JOB |

Energies

Energy Value Units
SCF Done: -300.226420480 Eh
Zero-point correction 0.119242 Eh
Thermal correction to Energy 0.127916 Eh
Thermal correction to Enthalpy 0.128860 Eh
Thermal correction to Gibbs Free Energy 0.082948 Eh
Sum of electronic and zero-point Energies -300.107179 Eh
Sum of electronic and thermal Energies -300.098505 Eh
Sum of electronic and thermal Enthalpies -300.097560 Eh
Sum of electronic and thermal Free Energies -300.143473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7100 -2.3359 -0.4646 2.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7867 -56.1067 -51.6308 8.8030 1.4912 0.5067

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