GENERAL INFO

Title: 000095578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 Br 1 O 2
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: -437.823666420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0790 -2.2373 -0.9555 2.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0730 -70.6710 -76.4658 -3.6273 -2.9416 2.0057

JOB |

Energies

Energy Value Units
SCF Done: -437.823679542 Eh
Zero-point correction 0.189344 Eh
Thermal correction to Energy 0.202380 Eh
Thermal correction to Enthalpy 0.203324 Eh
Thermal correction to Gibbs Free Energy 0.147336 Eh
Sum of electronic and zero-point Energies -437.634336 Eh
Sum of electronic and thermal Energies -437.621299 Eh
Sum of electronic and thermal Enthalpies -437.620355 Eh
Sum of electronic and thermal Free Energies -437.676343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1614 -1.7195 -1.7154 2.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7452 -71.4357 -74.8117 -2.3580 -3.1524 3.9625

Report data Creative Commons License
This HTML file Creative Commons License