GENERAL INFO

Title: 000219652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10BrNO
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: -339.481656045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0557 -1.6936 -0.0211 1.9958

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8085 -62.1984 -62.9974 -4.1963 1.7843 4.2293

JOB |

Energies

Energy Value Units
SCF Done: -339.481658088 Eh
Zero-point correction 0.146803 Eh
Thermal correction to Energy 0.156983 Eh
Thermal correction to Enthalpy 0.157928 Eh
Thermal correction to Gibbs Free Energy 0.106116 Eh
Sum of electronic and zero-point Energies -339.334855 Eh
Sum of electronic and thermal Energies -339.324675 Eh
Sum of electronic and thermal Enthalpies -339.323731 Eh
Sum of electronic and thermal Free Energies -339.375543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6546 -1.4510 1.2036 1.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3749 -62.1416 -58.1035 9.2787 -2.8709 0.6765

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