GENERAL INFO

Title: 000295382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13BrN2O2
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: -813.596885301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8502 6.0190 -0.0002 7.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9930 -106.0799 -127.5694 4.3078 0.0094 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -813.596867948 Eh
Zero-point correction 0.242472 Eh
Thermal correction to Energy 0.260207 Eh
Thermal correction to Enthalpy 0.261151 Eh
Thermal correction to Gibbs Free Energy 0.193878 Eh
Sum of electronic and zero-point Energies -813.354396 Eh
Sum of electronic and thermal Energies -813.336661 Eh
Sum of electronic and thermal Enthalpies -813.335717 Eh
Sum of electronic and thermal Free Energies -813.402990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0772 5.8674 -0.0002 7.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0238 -105.6084 -127.5688 12.0369 0.0083 -0.0013

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