GENERAL INFO

Title: 000007748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4131
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: -320.068691760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3839 -1.9907 0.0606 3.9264

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8332 -53.9391 -49.8471 -4.2493 0.1208 -0.1038

JOB |

Energies

Energy Value Units
SCF Done: -320.068697997 Eh
Zero-point correction 0.105780 Eh
Thermal correction to Energy 0.113571 Eh
Thermal correction to Enthalpy 0.114515 Eh
Thermal correction to Gibbs Free Energy 0.071641 Eh
Sum of electronic and zero-point Energies -319.962918 Eh
Sum of electronic and thermal Energies -319.955127 Eh
Sum of electronic and thermal Enthalpies -319.954183 Eh
Sum of electronic and thermal Free Energies -319.997057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3109 -2.1102 0.0481 3.9265

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4426 -54.4381 -49.8450 -2.0235 0.0463 -0.1287

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