GENERAL INFO

Title: 000231645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13BrO3
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: -703.246332351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1828 2.1682 -0.1826 5.6210

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6074 -97.8307 -108.6288 8.1312 -17.3816 -0.9761

JOB |

Energies

Energy Value Units
SCF Done: -703.246312895 Eh
Zero-point correction 0.222059 Eh
Thermal correction to Energy 0.237235 Eh
Thermal correction to Enthalpy 0.238179 Eh
Thermal correction to Gibbs Free Energy 0.176188 Eh
Sum of electronic and zero-point Energies -703.024254 Eh
Sum of electronic and thermal Energies -703.009078 Eh
Sum of electronic and thermal Enthalpies -703.008134 Eh
Sum of electronic and thermal Free Energies -703.070125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0653 -2.3879 0.4867 5.6211

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9559 -99.7006 -107.5662 10.8172 14.4947 -1.2931

Report data Creative Commons License
This HTML file Creative Commons License