GENERAL INFO

Title: 000246113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19BrO2
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: -631.688726623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3822 -1.2751 -0.0102 2.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4795 -96.1176 -105.6001 -5.1685 -0.6946 -1.4535

JOB |

Energies

Energy Value Units
SCF Done: -631.688688390 Eh
Zero-point correction 0.287406 Eh
Thermal correction to Energy 0.303240 Eh
Thermal correction to Enthalpy 0.304184 Eh
Thermal correction to Gibbs Free Energy 0.242932 Eh
Sum of electronic and zero-point Energies -631.401282 Eh
Sum of electronic and thermal Energies -631.385448 Eh
Sum of electronic and thermal Enthalpies -631.384504 Eh
Sum of electronic and thermal Free Energies -631.445757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1178 1.5439 -0.6566 2.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0119 -97.4613 -105.7247 -3.7946 -0.6509 3.9529

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