GENERAL INFO

Title: 000271651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21Br
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: -710.935586722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2774 0.5655 -0.3638 2.3746

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4390 -112.4227 -129.3565 10.2245 1.2956 0.0281

JOB |

Energies

Energy Value Units
SCF Done: -710.935586847 Eh
Zero-point correction 0.333847 Eh
Thermal correction to Energy 0.353621 Eh
Thermal correction to Enthalpy 0.354565 Eh
Thermal correction to Gibbs Free Energy 0.283598 Eh
Sum of electronic and zero-point Energies -710.601740 Eh
Sum of electronic and thermal Energies -710.581966 Eh
Sum of electronic and thermal Enthalpies -710.581021 Eh
Sum of electronic and thermal Free Energies -710.651989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3048 0.4708 0.3257 2.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5803 -111.4207 -129.3353 -8.4318 2.0743 -0.5424

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