GENERAL INFO

Title: 000102860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -320.088511472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9698 -0.0093 0.8720 2.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9697 -54.7135 -51.5188 4.3138 0.0319 -2.0511

JOB |

Energies

Energy Value Units
SCF Done: -320.088497881 Eh
Zero-point correction 0.106350 Eh
Thermal correction to Energy 0.114663 Eh
Thermal correction to Enthalpy 0.115607 Eh
Thermal correction to Gibbs Free Energy 0.071485 Eh
Sum of electronic and zero-point Energies -319.982148 Eh
Sum of electronic and thermal Energies -319.973835 Eh
Sum of electronic and thermal Enthalpies -319.972891 Eh
Sum of electronic and thermal Free Energies -320.017013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0122 -0.1740 0.7487 2.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3639 -52.6599 -52.3612 4.1240 -1.8332 2.6402

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