GENERAL INFO

Title: 000061108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 2 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: -152.368909252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2846 2.2888 0.0001 2.3064

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9485 -25.4147 -26.0325 -1.8395 0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -152.368883970 Eh
Zero-point correction 0.029256 Eh
Thermal correction to Energy 0.032839 Eh
Thermal correction to Enthalpy 0.033783 Eh
Thermal correction to Gibbs Free Energy 0.002152 Eh
Sum of electronic and zero-point Energies -152.339628 Eh
Sum of electronic and thermal Energies -152.336045 Eh
Sum of electronic and thermal Enthalpies -152.335101 Eh
Sum of electronic and thermal Free Energies -152.366732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4592 2.2602 -0.0001 2.3064

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9270 -25.5633 -26.0325 3.8746 0.0002 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License