GENERAL INFO

Title: 000190145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116617
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: -782.509905462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6515 -4.0740 0.6609 4.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8521 -125.8652 -128.1662 14.3987 -2.8011 -0.8747

JOB |

Energies

Energy Value Units
SCF Done: -782.509774370 Eh
Zero-point correction 0.276214 Eh
Thermal correction to Energy 0.292419 Eh
Thermal correction to Enthalpy 0.293363 Eh
Thermal correction to Gibbs Free Energy 0.231805 Eh
Sum of electronic and zero-point Energies -782.233560 Eh
Sum of electronic and thermal Energies -782.217355 Eh
Sum of electronic and thermal Enthalpies -782.216411 Eh
Sum of electronic and thermal Free Energies -782.277969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6065 3.8305 0.4526 4.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1365 -116.2786 -128.1179 11.0970 1.6047 1.8643

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