GENERAL INFO

Title: 000140621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72562
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: -270.144329400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3501 0.6926 -2.6830 3.6333

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0491 -43.4958 -48.8419 -0.1475 1.4168 -0.3995

JOB |

Energies

Energy Value Units
SCF Done: -270.144313646 Eh
Zero-point correction 0.111741 Eh
Thermal correction to Energy 0.119547 Eh
Thermal correction to Enthalpy 0.120491 Eh
Thermal correction to Gibbs Free Energy 0.078629 Eh
Sum of electronic and zero-point Energies -270.032573 Eh
Sum of electronic and thermal Energies -270.024767 Eh
Sum of electronic and thermal Enthalpies -270.023823 Eh
Sum of electronic and thermal Free Energies -270.065685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2764 -0.6550 -2.7548 3.6332

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2181 -43.4832 -48.9157 -0.8856 -3.7159 0.3458

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