GENERAL INFO

Title: 000003952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 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: -861.926456867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6385 1.9445 0.0002 2.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7454 -150.4451 -128.5234 1.0788 0.0040 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -861.926452367 Eh
Zero-point correction 0.334276 Eh
Thermal correction to Energy 0.353883 Eh
Thermal correction to Enthalpy 0.354827 Eh
Thermal correction to Gibbs Free Energy 0.282346 Eh
Sum of electronic and zero-point Energies -861.592177 Eh
Sum of electronic and thermal Energies -861.572569 Eh
Sum of electronic and thermal Enthalpies -861.571625 Eh
Sum of electronic and thermal Free Energies -861.644106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6076 1.9543 0.0002 2.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6702 -148.5352 -128.5230 1.9630 0.0040 -0.0017

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