GENERAL INFO

Title: 000188468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117791
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: -632.428739545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6766 2.3682 -0.3275 2.9200

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9250 -119.4809 -102.4991 -4.6588 -2.6437 0.2008

JOB |

Energies

Energy Value Units
SCF Done: -632.428744989 Eh
Zero-point correction 0.278167 Eh
Thermal correction to Energy 0.294426 Eh
Thermal correction to Enthalpy 0.295370 Eh
Thermal correction to Gibbs Free Energy 0.230565 Eh
Sum of electronic and zero-point Energies -632.150578 Eh
Sum of electronic and thermal Energies -632.134319 Eh
Sum of electronic and thermal Enthalpies -632.133375 Eh
Sum of electronic and thermal Free Energies -632.198180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2500 1.8567 -0.1436 2.9207

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3762 -113.5901 -102.6511 -6.6365 -3.0892 -0.2445

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