GENERAL INFO

Title: 000124551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Br 1 N 7 O 1
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: -974.456305199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2675 -0.9050 1.7560 4.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2982 -118.4699 -137.0640 15.8005 -7.6899 -12.1617

JOB |

Energies

Energy Value Units
SCF Done: -974.456250561 Eh
Zero-point correction 0.269667 Eh
Thermal correction to Energy 0.290453 Eh
Thermal correction to Enthalpy 0.291397 Eh
Thermal correction to Gibbs Free Energy 0.216412 Eh
Sum of electronic and zero-point Energies -974.186584 Eh
Sum of electronic and thermal Energies -974.165798 Eh
Sum of electronic and thermal Enthalpies -974.164854 Eh
Sum of electronic and thermal Free Energies -974.239839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3023 -0.9299 1.6555 4.7027

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6848 -111.4704 -141.8121 19.6930 -3.3751 -5.5578

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