GENERAL INFO

Title: 000286266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H10BrClN2O
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: -1348.74568462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9828 3.7619 -1.9426 4.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1479 -159.4743 -139.1109 -4.8541 4.3590 1.2368

JOB |

Energies

Energy Value Units
SCF Done: -1348.74569317 Eh
Zero-point correction 0.226492 Eh
Thermal correction to Energy 0.246359 Eh
Thermal correction to Enthalpy 0.247303 Eh
Thermal correction to Gibbs Free Energy 0.175839 Eh
Sum of electronic and zero-point Energies -1348.519201 Eh
Sum of electronic and thermal Energies -1348.499335 Eh
Sum of electronic and thermal Enthalpies -1348.498390 Eh
Sum of electronic and thermal Free Energies -1348.569854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2271 4.1695 -0.0217 4.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9037 -154.5381 -142.9222 5.4132 -1.1186 7.6800

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