GENERAL INFO

Title: 000106218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 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: -444.514757155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5014 3.0743 -0.0551 3.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6042 -94.7698 -84.4192 7.9089 0.8499 0.6906

JOB |

Energies

Energy Value Units
SCF Done: -444.514610850 Eh
Zero-point correction 0.292379 Eh
Thermal correction to Energy 0.307759 Eh
Thermal correction to Enthalpy 0.308703 Eh
Thermal correction to Gibbs Free Energy 0.245621 Eh
Sum of electronic and zero-point Energies -444.222232 Eh
Sum of electronic and thermal Energies -444.206852 Eh
Sum of electronic and thermal Enthalpies -444.205908 Eh
Sum of electronic and thermal Free Energies -444.268989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1365 3.1056 -0.1870 3.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0063 -87.6871 -84.4314 -7.1379 1.3466 -0.0121

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