GENERAL INFO

Title: 000217662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13BrO2
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: -437.797084580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4070 -0.9447 -1.3197 2.9031

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5529 -71.5752 -71.2820 -2.3219 -5.9777 -1.9208

JOB |

Energies

Energy Value Units
SCF Done: -437.797111799 Eh
Zero-point correction 0.192300 Eh
Thermal correction to Energy 0.203380 Eh
Thermal correction to Enthalpy 0.204324 Eh
Thermal correction to Gibbs Free Energy 0.153921 Eh
Sum of electronic and zero-point Energies -437.604812 Eh
Sum of electronic and thermal Energies -437.593732 Eh
Sum of electronic and thermal Enthalpies -437.592788 Eh
Sum of electronic and thermal Free Energies -437.643191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1721 1.8570 0.5091 2.9027

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8798 -70.1119 -69.1948 7.2142 3.4937 0.7869

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