GENERAL INFO

Title: 000020555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Br 1
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: -401.700924942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8069 -1.9927 0.0647 2.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0577 -76.6593 -79.7639 0.8238 0.1691 -0.0060

JOB |

Energies

Energy Value Units
SCF Done: -401.700953556 Eh
Zero-point correction 0.198558 Eh
Thermal correction to Energy 0.210835 Eh
Thermal correction to Enthalpy 0.211779 Eh
Thermal correction to Gibbs Free Energy 0.158317 Eh
Sum of electronic and zero-point Energies -401.502395 Eh
Sum of electronic and thermal Energies -401.490119 Eh
Sum of electronic and thermal Enthalpies -401.489175 Eh
Sum of electronic and thermal Free Energies -401.542637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3144 1.7006 0.0590 2.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1624 -73.4056 -79.7639 1.7148 -0.1974 -0.0085

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