GENERAL INFO

Title: 000118932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -360.485259228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8269 -0.3990 0.5733 2.9119

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3474 -57.6832 -59.3307 -1.7765 1.1208 4.7951

JOB |

Energies

Energy Value Units
SCF Done: -360.485260281 Eh
Zero-point correction 0.156380 Eh
Thermal correction to Energy 0.167079 Eh
Thermal correction to Enthalpy 0.168024 Eh
Thermal correction to Gibbs Free Energy 0.118242 Eh
Sum of electronic and zero-point Energies -360.328880 Eh
Sum of electronic and thermal Energies -360.318181 Eh
Sum of electronic and thermal Enthalpies -360.317237 Eh
Sum of electronic and thermal Free Energies -360.367018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8676 0.2092 0.4623 2.9122

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4998 -56.9386 -59.7230 -1.2339 -0.5999 -4.4998

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