GENERAL INFO

Title: 000145298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79443
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: -633.833054235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7193 -0.7544 0.0504 3.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7031 -104.2456 -109.9521 -2.6287 1.8367 -1.8402

JOB |

Energies

Energy Value Units
SCF Done: -633.833079459 Eh
Zero-point correction 0.315258 Eh
Thermal correction to Energy 0.333699 Eh
Thermal correction to Enthalpy 0.334644 Eh
Thermal correction to Gibbs Free Energy 0.264617 Eh
Sum of electronic and zero-point Energies -633.517822 Eh
Sum of electronic and thermal Energies -633.499380 Eh
Sum of electronic and thermal Enthalpies -633.498436 Eh
Sum of electronic and thermal Free Energies -633.568463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7010 -0.8385 0.0795 3.7956

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5665 -103.7500 -110.4160 2.8945 -0.1802 -0.4048

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