GENERAL INFO

Title: 000070829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -633.840188383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1926 2.7320 0.4047 3.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6985 -115.5002 -110.8644 4.0177 0.3813 -0.6155

JOB |

Energies

Energy Value Units
SCF Done: -633.840092622 Eh
Zero-point correction 0.312747 Eh
Thermal correction to Energy 0.331364 Eh
Thermal correction to Enthalpy 0.332308 Eh
Thermal correction to Gibbs Free Energy 0.267154 Eh
Sum of electronic and zero-point Energies -633.527346 Eh
Sum of electronic and thermal Energies -633.508728 Eh
Sum of electronic and thermal Enthalpies -633.507784 Eh
Sum of electronic and thermal Free Energies -633.572938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8238 -2.1118 -0.0615 3.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4740 -96.9889 -110.7814 5.9760 0.2970 0.1911

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