GENERAL INFO

Title: Dicationic_Conf2_Cyclopropane_TS2_IRC_Reverse_IntC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479150
Program: Gaussian 16 ES64L-G16RevC.01
Author: Potluri, Abhay
Formula: C18H14BrN3OS
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: 2 1

JOB |

Energies

Energy Value Units
SCF Done: -3905.43260857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5256 -2.2043 0.9579 4.2669

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4514 -87.4536 -127.7099 14.3513 -29.0032 -21.0662

JOB |

Energies

Energy Value Units
SCF Done: -3905.43260857 Eh
Zero-point correction 0.294214 Eh
Thermal correction to Energy 0.312564 Eh
Thermal correction to Enthalpy 0.313509 Eh
Thermal correction to Gibbs Free Energy 0.247190 Eh
Sum of electronic and zero-point Energies -3905.138395 Eh
Sum of electronic and thermal Energies -3905.120044 Eh
Sum of electronic and thermal Enthalpies -3905.119100 Eh
Sum of electronic and thermal Free Energies -3905.185418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5256 -2.2043 0.9579 4.2669

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4514 -87.4536 -127.7099 14.3513 -29.0032 -21.0662

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