GENERAL INFO

Title: 000166774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Br 1 N 3 O 2
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: -866.469794653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9806 2.2709 1.8607 3.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9224 -132.7765 -128.5226 19.0432 5.8386 1.3911

JOB |

Energies

Energy Value Units
SCF Done: -866.469757754 Eh
Zero-point correction 0.214070 Eh
Thermal correction to Energy 0.230607 Eh
Thermal correction to Enthalpy 0.231551 Eh
Thermal correction to Gibbs Free Energy 0.168386 Eh
Sum of electronic and zero-point Energies -866.255688 Eh
Sum of electronic and thermal Energies -866.239151 Eh
Sum of electronic and thermal Enthalpies -866.238207 Eh
Sum of electronic and thermal Free Energies -866.301372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3465 1.7625 -1.9826 3.5416

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1641 -101.2304 -127.7150 16.6668 -0.7405 6.7624

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