GENERAL INFO

Title: /Theozyme Theozyme_TS-4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216427
Program: Gaussian 09 AM64L-G09RevD.01
Author: Soysal, Esra Nur
Formula: C22H29N2O5
Calculation type: Geometry optimization TS
Method(s): RmPW1PW91
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: -1340.98989396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0836 -0.6145 5.2542 14.1126

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5285 -140.3376 -145.9608 -13.8678 14.9431 7.9743

JOB |

Energies

Energy Value Units
SCF Done: -1340.98989396 Eh
Zero-point correction 0.489755 Eh
Thermal correction to Energy 0.518752 Eh
Thermal correction to Enthalpy 0.519696 Eh
Thermal correction to Gibbs Free Energy 0.429985 Eh
Sum of electronic and zero-point Energies -1340.500139 Eh
Sum of electronic and thermal Energies -1340.471142 Eh
Sum of electronic and thermal Enthalpies -1340.470198 Eh
Sum of electronic and thermal Free Energies -1340.559909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0836 -0.6145 5.2542 14.1126

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5285 -140.3376 -145.9608 -13.8678 14.9431 7.9743

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