GENERAL INFO

Title: Monocationic_Conf1_NoSulfurBridge_1Br_TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479171
Program: Gaussian 16 ES64L-G16RevC.01
Author: Potluri, Abhay
Formula: C18H15BrN3O
Calculation type: Geometry optimization TS
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -3508.17065642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.1180 10.8723 -2.6795 26.5907

Quadrupole moment

XX YY ZZ XY XZ YZ
17.7641 -77.8407 -129.1809 67.0454 -20.2866 -15.5651

JOB |

Energies

Energy Value Units
SCF Done: -3508.17065642 Eh
Zero-point correction 0.301200 Eh
Thermal correction to Energy 0.318448 Eh
Thermal correction to Enthalpy 0.319393 Eh
Thermal correction to Gibbs Free Energy 0.255874 Eh
Sum of electronic and zero-point Energies -3507.869457 Eh
Sum of electronic and thermal Energies -3507.852208 Eh
Sum of electronic and thermal Enthalpies -3507.851264 Eh
Sum of electronic and thermal Free Energies -3507.914783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.1180 10.8722 -2.6795 26.5907

Quadrupole moment

XX YY ZZ XY XZ YZ
17.7641 -77.8407 -129.1809 67.0454 -20.2866 -15.5651

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