GENERAL INFO

Title: 000030545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 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: -781.116133200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0008 1.9184 0.0000 2.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4381 -116.1221 -138.4378 -5.0924 -0.0001 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -781.116159946 Eh
Zero-point correction 0.240804 Eh
Thermal correction to Energy 0.255340 Eh
Thermal correction to Enthalpy 0.256284 Eh
Thermal correction to Gibbs Free Energy 0.198793 Eh
Sum of electronic and zero-point Energies -780.875356 Eh
Sum of electronic and thermal Energies -780.860820 Eh
Sum of electronic and thermal Enthalpies -780.859876 Eh
Sum of electronic and thermal Free Energies -780.917367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5073 1.5515 0.0000 2.1631

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2261 -111.3349 -138.4380 4.8619 -0.0004 0.0008

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