GENERAL INFO

Title: 000108700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 Br 1 O 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: -442.364649108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9610 1.0228 1.3330 1.9356

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4268 -78.6030 -77.5232 7.1167 -9.3306 -1.7648

JOB |

Energies

Energy Value Units
SCF Done: -442.364650923 Eh
Zero-point correction 0.264980 Eh
Thermal correction to Energy 0.279984 Eh
Thermal correction to Enthalpy 0.280928 Eh
Thermal correction to Gibbs Free Energy 0.219558 Eh
Sum of electronic and zero-point Energies -442.099671 Eh
Sum of electronic and thermal Energies -442.084667 Eh
Sum of electronic and thermal Enthalpies -442.083723 Eh
Sum of electronic and thermal Free Energies -442.145093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9925 0.9486 1.3643 1.9355

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7407 -77.9322 -77.7084 4.4327 -11.2231 -1.9497

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