GENERAL INFO

Title: 000009543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -505.641346567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1183 2.9610 0.9285 3.7572

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1294 -87.1805 -84.1727 -4.3011 -10.4058 -1.0274

JOB |

Energies

Energy Value Units
SCF Done: -505.641387960 Eh
Zero-point correction 0.281405 Eh
Thermal correction to Energy 0.297296 Eh
Thermal correction to Enthalpy 0.298240 Eh
Thermal correction to Gibbs Free Energy 0.233976 Eh
Sum of electronic and zero-point Energies -505.359983 Eh
Sum of electronic and thermal Energies -505.344092 Eh
Sum of electronic and thermal Enthalpies -505.343148 Eh
Sum of electronic and thermal Free Energies -505.407412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2127 2.8546 -1.0351 3.7572

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1565 -86.8965 -84.0717 9.8094 -11.7664 1.3557

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