GENERAL INFO

Title: 000041342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 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: -445.733828995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3486 -2.1059 1.9575 3.1757

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4512 -93.8900 -88.9286 -5.7007 5.6857 4.2043

JOB |

Energies

Energy Value Units
SCF Done: -445.733634147 Eh
Zero-point correction 0.315723 Eh
Thermal correction to Energy 0.332278 Eh
Thermal correction to Enthalpy 0.333222 Eh
Thermal correction to Gibbs Free Energy 0.268832 Eh
Sum of electronic and zero-point Energies -445.417911 Eh
Sum of electronic and thermal Energies -445.401357 Eh
Sum of electronic and thermal Enthalpies -445.400412 Eh
Sum of electronic and thermal Free Energies -445.464802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2287 1.7016 1.4909 3.1757

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1899 -89.0908 -86.7414 -3.4723 -3.4906 -0.2465

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