GENERAL INFO

Title: im2-cis
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315338
Program: Gaussian 16 ES64L-G16RevC.02
Author: Phung, Quan
Formula: C36H35N2O3PS
Calculation type: Geometry optimization TS
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2466.42987391 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.3554 -12.7558 3.3227 19.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9397 -270.6427 -272.7372 31.1531 -21.5375 39.0432

JOB |

Energies

Energy Value Units
SCF Done: -2466.42987391 Eh
Zero-point correction 0.631636 Eh
Thermal correction to Energy 0.670406 Eh
Thermal correction to Enthalpy 0.671350 Eh
Thermal correction to Gibbs Free Energy 0.559455 Eh
Sum of electronic and zero-point Energies -2465.798238 Eh
Sum of electronic and thermal Energies -2465.759468 Eh
Sum of electronic and thermal Enthalpies -2465.758524 Eh
Sum of electronic and thermal Free Energies -2465.870419 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.3554 -12.7557 3.3227 19.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9401 -270.6428 -272.7373 31.1532 -21.5375 39.0432

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