GENERAL INFO

Title: 000189887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 1 O 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1170.73399859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1466 -3.0972 1.5773 4.0851

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7784 -142.5395 -153.2137 6.1707 9.4690 -3.6488

JOB |

Energies

Energy Value Units
SCF Done: -1170.73397797 Eh
Zero-point correction 0.453138 Eh
Thermal correction to Energy 0.480150 Eh
Thermal correction to Enthalpy 0.481094 Eh
Thermal correction to Gibbs Free Energy 0.391583 Eh
Sum of electronic and zero-point Energies -1170.280840 Eh
Sum of electronic and thermal Energies -1170.253828 Eh
Sum of electronic and thermal Enthalpies -1170.252884 Eh
Sum of electronic and thermal Free Energies -1170.342395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2726 -3.3886 -0.1945 4.0848

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0274 -142.7476 -153.6138 -2.4555 11.8614 -2.0659

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