GENERAL INFO

Title: 000095579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -516.325543091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0155 2.1140 1.1530 2.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2188 -83.8150 -89.3266 -6.2173 -3.8485 2.7669

JOB |

Energies

Energy Value Units
SCF Done: -516.325542950 Eh
Zero-point correction 0.245027 Eh
Thermal correction to Energy 0.260884 Eh
Thermal correction to Enthalpy 0.261828 Eh
Thermal correction to Gibbs Free Energy 0.198428 Eh
Sum of electronic and zero-point Energies -516.080516 Eh
Sum of electronic and thermal Energies -516.064659 Eh
Sum of electronic and thermal Enthalpies -516.063715 Eh
Sum of electronic and thermal Free Energies -516.127115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0174 -1.6741 -1.7307 2.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2165 -84.4301 -87.6100 4.7400 4.4529 4.4266

Report data Creative Commons License
This HTML file Creative Commons License