GENERAL INFO

Title: 000288000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7BrO
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: -244.889833735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3588 0.6730 -0.1101 0.7705

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8729 -42.3001 -44.2390 1.3536 -0.6552 0.9256

JOB |

Energies

Energy Value Units
SCF Done: -244.889832522 Eh
Zero-point correction 0.101154 Eh
Thermal correction to Energy 0.108840 Eh
Thermal correction to Enthalpy 0.109784 Eh
Thermal correction to Gibbs Free Energy 0.067889 Eh
Sum of electronic and zero-point Energies -244.788678 Eh
Sum of electronic and thermal Energies -244.780992 Eh
Sum of electronic and thermal Enthalpies -244.780048 Eh
Sum of electronic and thermal Free Energies -244.821943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3583 -0.6689 0.1343 0.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1398 -42.2413 -44.3217 -1.9275 1.0446 0.8157

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