GENERAL INFO

Title: 000286131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19Br
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: -481.373281828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3079 -1.4656 -0.5029 3.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1529 -88.2204 -88.8246 -5.0530 -1.6204 -0.6551

JOB |

Energies

Energy Value Units
SCF Done: -481.373353541 Eh
Zero-point correction 0.286560 Eh
Thermal correction to Energy 0.297641 Eh
Thermal correction to Enthalpy 0.298585 Eh
Thermal correction to Gibbs Free Energy 0.250207 Eh
Sum of electronic and zero-point Energies -481.086793 Eh
Sum of electronic and thermal Energies -481.075712 Eh
Sum of electronic and thermal Enthalpies -481.074768 Eh
Sum of electronic and thermal Free Energies -481.123146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6067 0.5728 -0.0632 3.6525

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9094 -86.4518 -88.5830 -0.8462 0.0007 0.1726

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