GENERAL INFO

Title: 000016449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 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: -475.414195803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6191 -1.6030 0.0022 2.2784

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2971 -84.3590 -82.7845 -7.2968 0.0105 0.0114

JOB |

Energies

Energy Value Units
SCF Done: -475.414199975 Eh
Zero-point correction 0.167689 Eh
Thermal correction to Energy 0.177588 Eh
Thermal correction to Enthalpy 0.178533 Eh
Thermal correction to Gibbs Free Energy 0.130581 Eh
Sum of electronic and zero-point Energies -475.246511 Eh
Sum of electronic and thermal Energies -475.236612 Eh
Sum of electronic and thermal Enthalpies -475.235667 Eh
Sum of electronic and thermal Free Energies -475.283619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9266 1.2163 -0.0006 2.2784

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6563 -80.3800 -82.7839 5.6744 -0.0063 0.0071

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