GENERAL INFO

Title: 000190144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 Br 1 O 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: -782.514045192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3980 2.4780 2.1371 3.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4130 -119.5070 -133.2244 -6.7618 -9.7772 -1.1820

JOB |

Energies

Energy Value Units
SCF Done: -782.513996415 Eh
Zero-point correction 0.276348 Eh
Thermal correction to Energy 0.292497 Eh
Thermal correction to Enthalpy 0.293442 Eh
Thermal correction to Gibbs Free Energy 0.232117 Eh
Sum of electronic and zero-point Energies -782.237648 Eh
Sum of electronic and thermal Energies -782.221499 Eh
Sum of electronic and thermal Enthalpies -782.220555 Eh
Sum of electronic and thermal Free Energies -782.281880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9292 2.7653 1.5361 3.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2442 -116.8641 -129.6621 -7.0041 -8.9418 -0.6849

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