GENERAL INFO

Title: 000088931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Br 1 N 2 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: -736.015697601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9112 -3.1551 -0.0005 3.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5963 -110.5397 -118.2240 7.0545 0.0008 -0.0073

JOB |

Energies

Energy Value Units
SCF Done: -736.015736542 Eh
Zero-point correction 0.193052 Eh
Thermal correction to Energy 0.207495 Eh
Thermal correction to Enthalpy 0.208439 Eh
Thermal correction to Gibbs Free Energy 0.148715 Eh
Sum of electronic and zero-point Energies -735.822684 Eh
Sum of electronic and thermal Energies -735.808241 Eh
Sum of electronic and thermal Enthalpies -735.807297 Eh
Sum of electronic and thermal Free Energies -735.867022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7197 -3.2638 0.0005 3.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2377 -110.7048 -118.2241 -11.4655 0.0019 0.0074

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