GENERAL INFO

Title: 000153463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98212
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: -783.489083175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6488 2.5693 0.0796 3.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8141 -129.7951 -139.1185 -11.4109 1.7843 4.4566

JOB |

Energies

Energy Value Units
SCF Done: -783.489034119 Eh
Zero-point correction 0.284189 Eh
Thermal correction to Energy 0.300737 Eh
Thermal correction to Enthalpy 0.301681 Eh
Thermal correction to Gibbs Free Energy 0.237834 Eh
Sum of electronic and zero-point Energies -783.204846 Eh
Sum of electronic and thermal Energies -783.188297 Eh
Sum of electronic and thermal Enthalpies -783.187353 Eh
Sum of electronic and thermal Free Energies -783.251201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6801 1.4462 -0.2226 3.0535

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2316 -116.8814 -138.6748 8.1889 3.7203 -3.3160

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