GENERAL INFO

Title: 000078110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 Br 1
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: -169.752093639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8337 -0.0002 0.5048 2.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5620 -40.5077 -39.0427 0.0004 -0.0337 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -169.752103857 Eh
Zero-point correction 0.099643 Eh
Thermal correction to Energy 0.104996 Eh
Thermal correction to Enthalpy 0.105941 Eh
Thermal correction to Gibbs Free Energy 0.069655 Eh
Sum of electronic and zero-point Energies -169.652460 Eh
Sum of electronic and thermal Energies -169.647107 Eh
Sum of electronic and thermal Enthalpies -169.646163 Eh
Sum of electronic and thermal Free Energies -169.682449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8583 0.0000 0.3384 2.8783

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2059 -40.5076 -39.0287 0.0000 -0.7982 0.0000

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