GENERAL INFO

Title: 000079040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 Br 1 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: -359.327857820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0110 1.8850 -0.1031 2.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2178 -55.5803 -63.0656 -4.3703 1.2824 -2.6008

JOB |

Energies

Energy Value Units
SCF Done: -359.327878145 Eh
Zero-point correction 0.133756 Eh
Thermal correction to Energy 0.143795 Eh
Thermal correction to Enthalpy 0.144739 Eh
Thermal correction to Gibbs Free Energy 0.096290 Eh
Sum of electronic and zero-point Energies -359.194122 Eh
Sum of electronic and thermal Energies -359.184083 Eh
Sum of electronic and thermal Enthalpies -359.183139 Eh
Sum of electronic and thermal Free Energies -359.231588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0125 0.3939 -1.8448 2.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1598 -58.4087 -59.2668 4.0014 -1.3527 -5.3401

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