GENERAL INFO

Title: 000103001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -438.991978729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5336 -1.4695 3.9420 4.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3397 -71.0639 -72.6509 -0.6537 -1.7127 3.8940

JOB |

Energies

Energy Value Units
SCF Done: -438.992026091 Eh
Zero-point correction 0.211043 Eh
Thermal correction to Energy 0.224562 Eh
Thermal correction to Enthalpy 0.225507 Eh
Thermal correction to Gibbs Free Energy 0.168914 Eh
Sum of electronic and zero-point Energies -438.780983 Eh
Sum of electronic and thermal Energies -438.767464 Eh
Sum of electronic and thermal Enthalpies -438.766519 Eh
Sum of electronic and thermal Free Energies -438.823112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0611 1.4958 3.3899 4.2399

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0471 -67.7791 -68.5712 1.5132 1.5772 0.8186

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