GENERAL INFO

Title: Monocationic_Conf1_NoSulfurBridge_1Br_TS1_IRC_IntA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479169
Program: Gaussian 16 ES64L-G16RevC.01
Author: Potluri, Abhay
Formula: C18H15BrN3O
Calculation type: Geometry optimization Minimum
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: -3508.21388901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6813 0.3848 0.5115 4.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6461 -97.6828 -139.3183 13.2691 1.2224 -3.1809

JOB |

Energies

Energy Value Units
SCF Done: -3508.21388901 Eh
Zero-point correction 0.304526 Eh
Thermal correction to Energy 0.321720 Eh
Thermal correction to Enthalpy 0.322664 Eh
Thermal correction to Gibbs Free Energy 0.259757 Eh
Sum of electronic and zero-point Energies -3507.909363 Eh
Sum of electronic and thermal Energies -3507.892169 Eh
Sum of electronic and thermal Enthalpies -3507.891225 Eh
Sum of electronic and thermal Free Energies -3507.954132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6813 0.3848 0.5115 4.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6461 -97.6828 -139.3183 13.2691 1.2224 -3.1809

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