GENERAL INFO

Title: 000066340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 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: -712.590877522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7948 0.6609 -1.5328 2.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8651 -113.2529 -119.9184 9.2987 -7.8448 -1.5760

JOB |

Energies

Energy Value Units
SCF Done: -712.590874641 Eh
Zero-point correction 0.384935 Eh
Thermal correction to Energy 0.406578 Eh
Thermal correction to Enthalpy 0.407522 Eh
Thermal correction to Gibbs Free Energy 0.328625 Eh
Sum of electronic and zero-point Energies -712.205940 Eh
Sum of electronic and thermal Energies -712.184297 Eh
Sum of electronic and thermal Enthalpies -712.183352 Eh
Sum of electronic and thermal Free Energies -712.262249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8156 0.7915 -1.4440 2.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5937 -111.8149 -120.4176 8.1374 -5.0491 -1.0216

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