GENERAL INFO

Title: 000144864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -436.542814109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1461 -0.6155 3.0966 4.4571

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1490 -64.5603 -74.7466 -0.2704 -0.2166 2.6171

JOB |

Energies

Energy Value Units
SCF Done: -436.542755229 Eh
Zero-point correction 0.171112 Eh
Thermal correction to Energy 0.180378 Eh
Thermal correction to Enthalpy 0.181322 Eh
Thermal correction to Gibbs Free Energy 0.135915 Eh
Sum of electronic and zero-point Energies -436.371644 Eh
Sum of electronic and thermal Energies -436.362377 Eh
Sum of electronic and thermal Enthalpies -436.361433 Eh
Sum of electronic and thermal Free Energies -436.406840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4104 1.1610 -3.5649 4.4571

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4317 -65.1816 -74.9437 0.9680 -2.8151 3.7342

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