GENERAL INFO

Title: 000221413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27BrO2
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: -712.580576854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7833 1.6047 1.7553 2.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2929 -120.5022 -120.7872 8.4280 7.9301 0.5539

JOB |

Energies

Energy Value Units
SCF Done: -712.580581494 Eh
Zero-point correction 0.385599 Eh
Thermal correction to Energy 0.407975 Eh
Thermal correction to Enthalpy 0.408920 Eh
Thermal correction to Gibbs Free Energy 0.327369 Eh
Sum of electronic and zero-point Energies -712.194983 Eh
Sum of electronic and thermal Energies -712.172606 Eh
Sum of electronic and thermal Enthalpies -712.171662 Eh
Sum of electronic and thermal Free Energies -712.253212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9965 -1.7581 -1.4778 2.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7697 -115.9348 -121.0171 -7.6245 -4.9657 2.0574

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