GENERAL INFO

Title: 000051260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 Br 1 F 1 N 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: -364.642428708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8295 2.7687 0.1024 2.8922

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4883 -59.0423 -57.9326 -2.2604 -2.6647 -0.7925

JOB |

Energies

Energy Value Units
SCF Done: -364.642429468 Eh
Zero-point correction 0.157255 Eh
Thermal correction to Energy 0.167740 Eh
Thermal correction to Enthalpy 0.168684 Eh
Thermal correction to Gibbs Free Energy 0.118387 Eh
Sum of electronic and zero-point Energies -364.485175 Eh
Sum of electronic and thermal Energies -364.474690 Eh
Sum of electronic and thermal Enthalpies -364.473746 Eh
Sum of electronic and thermal Free Energies -364.524043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1998 2.5691 0.5698 2.8921

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2168 -58.9390 -57.8674 -7.6204 -2.1548 -0.9114

Report data Creative Commons License
This HTML file Creative Commons License