GENERAL INFO

Title: 000279499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13BrO2
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: -399.748144142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0828 2.6481 -0.0858 4.0649

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1972 -73.2428 -62.3610 -1.9861 2.6677 0.0406

JOB |

Energies

Energy Value Units
SCF Done: -399.748095494 Eh
Zero-point correction 0.185165 Eh
Thermal correction to Energy 0.196572 Eh
Thermal correction to Enthalpy 0.197517 Eh
Thermal correction to Gibbs Free Energy 0.147549 Eh
Sum of electronic and zero-point Energies -399.562930 Eh
Sum of electronic and thermal Energies -399.551523 Eh
Sum of electronic and thermal Enthalpies -399.550579 Eh
Sum of electronic and thermal Free Energies -399.600546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8533 3.6150 -0.1497 4.0651

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4069 -70.8410 -62.1547 -4.8797 2.2529 -1.3673

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