GENERAL INFO

Title: 000141329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -632.422107339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9548 -1.1152 -0.5261 2.3112

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4322 -112.5946 -104.1985 -13.4694 0.9782 3.3484

JOB |

Energies

Energy Value Units
SCF Done: -632.422057486 Eh
Zero-point correction 0.280490 Eh
Thermal correction to Energy 0.296480 Eh
Thermal correction to Enthalpy 0.297425 Eh
Thermal correction to Gibbs Free Energy 0.232189 Eh
Sum of electronic and zero-point Energies -632.141568 Eh
Sum of electronic and thermal Energies -632.125577 Eh
Sum of electronic and thermal Enthalpies -632.124633 Eh
Sum of electronic and thermal Free Energies -632.189868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1881 0.6593 -0.3397 2.3104

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4396 -105.5419 -105.1286 -8.9246 -3.9702 -3.9567

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