GENERAL INFO

Title: /7_membered_lactone/Optimisations Product
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Bandeira, Nuno
Formula: C 19 H 30 N 4 O 2
Calculation type: Geometry optimization Minimum
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: -1111.19007602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9661 -3.6108 0.4430 7.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0703 -161.4111 -148.3407 0.3849 -2.1071 1.7459

JOB |

Energies

Energy Value Units
SCF Done: -1111.19007602 Eh
Zero-point correction 0.484027 Eh
Thermal correction to Energy 0.507625 Eh
Thermal correction to Enthalpy 0.508570 Eh
Thermal correction to Gibbs Free Energy 0.431534 Eh
Sum of electronic and zero-point Energies -1110.706049 Eh
Sum of electronic and thermal Energies -1110.682451 Eh
Sum of electronic and thermal Enthalpies -1110.681506 Eh
Sum of electronic and thermal Free Energies -1110.758542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0594 -4.0253 -0.7199 5.7619

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7914 -159.8147 -149.9053 -6.3563 -0.3416 2.3930

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