GENERAL INFO

Title: 000053779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 3 O 2
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: -939.325729498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9199 1.8374 -3.4583 4.8848

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2504 -121.8768 -126.2552 -1.2599 -10.5548 -7.9080

JOB |

Energies

Energy Value Units
SCF Done: -939.325658777 Eh
Zero-point correction 0.410614 Eh
Thermal correction to Energy 0.434624 Eh
Thermal correction to Enthalpy 0.435568 Eh
Thermal correction to Gibbs Free Energy 0.352135 Eh
Sum of electronic and zero-point Energies -938.915044 Eh
Sum of electronic and thermal Energies -938.891035 Eh
Sum of electronic and thermal Enthalpies -938.890090 Eh
Sum of electronic and thermal Free Energies -938.973524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0591 3.2364 2.0078 4.8851

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5269 -116.5485 -133.1487 -4.7660 -9.0232 1.3880

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