GENERAL INFO

Title: /7_membered_lactone/Optimisations TS_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Bandeira, Nuno
Formula: C 19 H 30 N 4 O 2
Calculation type: Geometry optimization TS
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1111.13825847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7512 0.7028 2.4701 8.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4297 -153.2927 -151.0558 4.9966 -2.1017 2.4530

JOB |

Energies

Energy Value Units
SCF Done: -1111.13825847 Eh
Zero-point correction 0.479134 Eh
Thermal correction to Energy 0.502413 Eh
Thermal correction to Enthalpy 0.503357 Eh
Thermal correction to Gibbs Free Energy 0.424910 Eh
Sum of electronic and zero-point Energies -1110.659124 Eh
Sum of electronic and thermal Energies -1110.635845 Eh
Sum of electronic and thermal Enthalpies -1110.634901 Eh
Sum of electronic and thermal Free Energies -1110.713349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0910 -2.1863 0.9710 6.5439

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2653 -156.5270 -146.9885 -4.5838 -1.8397 6.7920

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