GENERAL INFO

Title: 000220220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11BrO2
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: -398.551318488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7059 -1.5767 -1.6357 2.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3042 -61.9890 -67.2430 -4.5725 -2.7161 0.2884

JOB |

Energies

Energy Value Units
SCF Done: -398.551284771 Eh
Zero-point correction 0.164841 Eh
Thermal correction to Energy 0.174559 Eh
Thermal correction to Enthalpy 0.175503 Eh
Thermal correction to Gibbs Free Energy 0.128847 Eh
Sum of electronic and zero-point Energies -398.386444 Eh
Sum of electronic and thermal Energies -398.376726 Eh
Sum of electronic and thermal Enthalpies -398.375782 Eh
Sum of electronic and thermal Free Energies -398.422438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4360 0.9098 1.1439 2.8408

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1259 -57.8385 -66.5696 2.3196 1.1841 1.0706

Report data Creative Commons License
This HTML file Creative Commons License