GENERAL INFO

Title: 000236368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13Br
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: -782.255152405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8179 -0.3504 0.0009 1.8514

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9947 -119.8286 -130.2382 0.8257 0.0000 -0.0417

JOB |

Energies

Energy Value Units
SCF Done: -782.255158719 Eh
Zero-point correction 0.258937 Eh
Thermal correction to Energy 0.274535 Eh
Thermal correction to Enthalpy 0.275479 Eh
Thermal correction to Gibbs Free Energy 0.214129 Eh
Sum of electronic and zero-point Energies -781.996222 Eh
Sum of electronic and thermal Energies -781.980623 Eh
Sum of electronic and thermal Enthalpies -781.979679 Eh
Sum of electronic and thermal Free Energies -782.041030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8074 -0.4019 0.0000 1.8515

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0295 -119.7827 -130.2385 0.9435 0.0039 0.0062

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