GENERAL INFO

Title: 000050504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 Br 1 N 1 O 2
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: -991.403875334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.4079 0.3800 0.5575

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8709 -140.3760 -155.1736 -1.6496 1.2238 -1.0823

JOB |

Energies

Energy Value Units
SCF Done: -991.403886575 Eh
Zero-point correction 0.351532 Eh
Thermal correction to Energy 0.372696 Eh
Thermal correction to Enthalpy 0.373640 Eh
Thermal correction to Gibbs Free Energy 0.298912 Eh
Sum of electronic and zero-point Energies -991.052355 Eh
Sum of electronic and thermal Energies -991.031191 Eh
Sum of electronic and thermal Enthalpies -991.030247 Eh
Sum of electronic and thermal Free Energies -991.104974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0366 -0.4118 0.3731 0.5569

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6942 -140.0830 -155.1617 -0.5491 -1.4359 1.0008

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