GENERAL INFO

Title: 000007805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -283.943538169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6856 0.0008 -0.0446 2.6859

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5115 -50.5144 -60.6151 0.0020 -0.1399 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -283.943538282 Eh
Zero-point correction 0.115600 Eh
Thermal correction to Energy 0.123370 Eh
Thermal correction to Enthalpy 0.124314 Eh
Thermal correction to Gibbs Free Energy 0.081434 Eh
Sum of electronic and zero-point Energies -283.827938 Eh
Sum of electronic and thermal Energies -283.820168 Eh
Sum of electronic and thermal Enthalpies -283.819224 Eh
Sum of electronic and thermal Free Energies -283.862104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6854 -0.0008 0.0564 2.6859

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9494 -50.5144 -60.6139 -0.0029 0.2132 0.0000

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