GENERAL INFO

Title: 000053216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 3 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: -1163.56034366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7649 0.3643 -0.5847 1.8946

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3032 -141.7636 -126.9762 -4.2150 -5.0767 4.1734

JOB |

Energies

Energy Value Units
SCF Done: -1163.56036438 Eh
Zero-point correction 0.400404 Eh
Thermal correction to Energy 0.426850 Eh
Thermal correction to Enthalpy 0.427794 Eh
Thermal correction to Gibbs Free Energy 0.341855 Eh
Sum of electronic and zero-point Energies -1163.159960 Eh
Sum of electronic and thermal Energies -1163.133514 Eh
Sum of electronic and thermal Enthalpies -1163.132570 Eh
Sum of electronic and thermal Free Energies -1163.218510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6529 -0.5855 0.7124 1.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6870 -142.8192 -125.6990 2.5030 5.0815 3.0921

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