GENERAL INFO

Title: 000132442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 Br 2 O 2
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: -803.885526079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0659 0.8095 -2.6653 2.7863

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4954 -152.6298 -148.0943 -8.1050 3.8383 2.5503

JOB |

Energies

Energy Value Units
SCF Done: -803.885524111 Eh
Zero-point correction 0.432304 Eh
Thermal correction to Energy 0.458476 Eh
Thermal correction to Enthalpy 0.459420 Eh
Thermal correction to Gibbs Free Energy 0.367712 Eh
Sum of electronic and zero-point Energies -803.453220 Eh
Sum of electronic and thermal Energies -803.427048 Eh
Sum of electronic and thermal Enthalpies -803.426104 Eh
Sum of electronic and thermal Free Energies -803.517812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0171 0.7728 2.6770 2.7863

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4014 -152.6372 -147.2717 8.5782 5.7502 -2.7879

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