GENERAL INFO

Title: 000182324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -704.981668560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1809 1.1724 -0.0001 2.4760

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5346 -101.2182 -127.4842 5.9440 -0.0001 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -704.981571312 Eh
Zero-point correction 0.227324 Eh
Thermal correction to Energy 0.241215 Eh
Thermal correction to Enthalpy 0.242159 Eh
Thermal correction to Gibbs Free Energy 0.185634 Eh
Sum of electronic and zero-point Energies -704.754248 Eh
Sum of electronic and thermal Energies -704.740356 Eh
Sum of electronic and thermal Enthalpies -704.739412 Eh
Sum of electronic and thermal Free Energies -704.795937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2882 0.9451 0.0001 2.4757

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1799 -99.8735 -127.4808 -3.4391 0.0003 0.0015

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