GENERAL INFO

Title: 000257137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16BrN3O2
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: -870.093123661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5463 1.1091 4.3998 6.4232

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8343 -139.4776 -128.3266 -9.4505 8.5634 1.0256

JOB |

Energies

Energy Value Units
SCF Done: -870.093100223 Eh
Zero-point correction 0.281186 Eh
Thermal correction to Energy 0.300662 Eh
Thermal correction to Enthalpy 0.301607 Eh
Thermal correction to Gibbs Free Energy 0.229979 Eh
Sum of electronic and zero-point Energies -869.811914 Eh
Sum of electronic and thermal Energies -869.792438 Eh
Sum of electronic and thermal Enthalpies -869.791494 Eh
Sum of electronic and thermal Free Energies -869.863122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6292 -0.5430 4.4189 6.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0461 -133.9308 -128.2044 -12.1548 11.3574 -0.2339

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