GENERAL INFO

Title: 000143456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 Br 1 F 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: -270.141240733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0917 -2.4476 1.8163 3.6966

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2355 -45.9476 -47.1011 -0.9194 -3.0077 1.7053

JOB |

Energies

Energy Value Units
SCF Done: -270.141173347 Eh
Zero-point correction 0.112358 Eh
Thermal correction to Energy 0.120129 Eh
Thermal correction to Enthalpy 0.121073 Eh
Thermal correction to Gibbs Free Energy 0.079057 Eh
Sum of electronic and zero-point Energies -270.028816 Eh
Sum of electronic and thermal Energies -270.021044 Eh
Sum of electronic and thermal Enthalpies -270.020100 Eh
Sum of electronic and thermal Free Energies -270.062116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3570 1.4910 -2.4263 3.6967

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3596 -44.6034 -47.5151 -0.9502 4.0868 1.9290

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