GENERAL INFO

Title: 000271282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12BrN
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: -722.171476308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6763 -0.0229 -0.0018 1.6765

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5681 -102.9090 -128.0271 -7.4815 0.2772 -0.7470

JOB |

Energies

Energy Value Units
SCF Done: -722.171536616 Eh
Zero-point correction 0.235132 Eh
Thermal correction to Energy 0.250581 Eh
Thermal correction to Enthalpy 0.251526 Eh
Thermal correction to Gibbs Free Energy 0.189653 Eh
Sum of electronic and zero-point Energies -721.936405 Eh
Sum of electronic and thermal Energies -721.920955 Eh
Sum of electronic and thermal Enthalpies -721.920011 Eh
Sum of electronic and thermal Free Energies -721.981883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6714 -0.1267 0.0008 1.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3776 -101.6479 -128.0512 -6.7332 -0.0082 -0.0104

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