GENERAL INFO

Title: 000030505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 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: -861.926677188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5917 -2.2924 -0.0003 2.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3140 -150.6961 -128.5084 -0.7008 0.0003 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -861.926697922 Eh
Zero-point correction 0.334224 Eh
Thermal correction to Energy 0.353875 Eh
Thermal correction to Enthalpy 0.354819 Eh
Thermal correction to Gibbs Free Energy 0.281683 Eh
Sum of electronic and zero-point Energies -861.592474 Eh
Sum of electronic and thermal Energies -861.572823 Eh
Sum of electronic and thermal Enthalpies -861.571879 Eh
Sum of electronic and thermal Free Energies -861.645015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6793 2.2290 -0.0003 2.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0313 -148.6969 -128.5077 -0.7274 -0.0004 -0.0004

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