GENERAL INFO

Title: 000035216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Br 1 N 3
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: -832.754473888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1057 2.1379 2.1059 3.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1674 -122.0538 -138.5781 -0.5466 -1.1019 -8.6467

JOB |

Energies

Energy Value Units
SCF Done: -832.754448498 Eh
Zero-point correction 0.267321 Eh
Thermal correction to Energy 0.285374 Eh
Thermal correction to Enthalpy 0.286318 Eh
Thermal correction to Gibbs Free Energy 0.217536 Eh
Sum of electronic and zero-point Energies -832.487127 Eh
Sum of electronic and thermal Energies -832.469074 Eh
Sum of electronic and thermal Enthalpies -832.468130 Eh
Sum of electronic and thermal Free Energies -832.536912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6914 2.3922 1.6782 3.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1686 -120.9667 -134.4687 -3.6532 -2.8633 -9.0399

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