GENERAL INFO

Title: 000066492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 Br 1 N 1 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: -871.313162399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0971 -0.6554 0.0031 1.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1973 -144.5843 -133.0187 25.2213 -0.0022 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -871.313079914 Eh
Zero-point correction 0.223284 Eh
Thermal correction to Energy 0.239600 Eh
Thermal correction to Enthalpy 0.240544 Eh
Thermal correction to Gibbs Free Energy 0.178147 Eh
Sum of electronic and zero-point Energies -871.089796 Eh
Sum of electronic and thermal Energies -871.073480 Eh
Sum of electronic and thermal Enthalpies -871.072536 Eh
Sum of electronic and thermal Free Energies -871.134933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7856 -1.0077 0.0031 1.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0690 -101.8841 -133.0179 -19.2831 0.0004 0.0026

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