GENERAL INFO

Title: 000042983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 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: -783.479890375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2659 -3.5067 1.0313 3.6649

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4390 -128.0058 -137.5567 1.2115 0.2519 3.8688

JOB |

Energies

Energy Value Units
SCF Done: -783.479893372 Eh
Zero-point correction 0.283467 Eh
Thermal correction to Energy 0.300221 Eh
Thermal correction to Enthalpy 0.301165 Eh
Thermal correction to Gibbs Free Energy 0.238312 Eh
Sum of electronic and zero-point Energies -783.196426 Eh
Sum of electronic and thermal Energies -783.179672 Eh
Sum of electronic and thermal Enthalpies -783.178728 Eh
Sum of electronic and thermal Free Energies -783.241582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1534 -3.5428 0.9230 3.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5597 -123.4200 -137.2570 1.5819 0.2346 3.4437

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