GENERAL INFO

Title: 000242399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12BrN
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: -798.304575712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9954 2.4419 0.0012 3.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4653 -120.2265 -129.4695 1.0607 0.0000 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -798.304624366 Eh
Zero-point correction 0.247897 Eh
Thermal correction to Energy 0.263152 Eh
Thermal correction to Enthalpy 0.264096 Eh
Thermal correction to Gibbs Free Energy 0.203883 Eh
Sum of electronic and zero-point Energies -798.056728 Eh
Sum of electronic and thermal Energies -798.041473 Eh
Sum of electronic and thermal Enthalpies -798.040529 Eh
Sum of electronic and thermal Free Energies -798.100742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1412 2.3152 -0.0001 3.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3037 -119.8115 -129.4708 1.7182 0.0001 0.0014

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