GENERAL INFO

Title: 000137895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 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: -560.116399266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7312 0.7553 0.0234 2.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1974 -100.4191 -98.1381 23.8559 0.5911 -0.0769

JOB |

Energies

Energy Value Units
SCF Done: -560.116410257 Eh
Zero-point correction 0.348596 Eh
Thermal correction to Energy 0.367798 Eh
Thermal correction to Enthalpy 0.368742 Eh
Thermal correction to Gibbs Free Energy 0.296647 Eh
Sum of electronic and zero-point Energies -559.767814 Eh
Sum of electronic and thermal Energies -559.748613 Eh
Sum of electronic and thermal Enthalpies -559.747668 Eh
Sum of electronic and thermal Free Energies -559.819764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7167 -0.8062 0.0130 2.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2368 -99.6588 -98.1359 24.3077 -0.1219 0.0082

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