GENERAL INFO

Title: 000034462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21232
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: -939.333730774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5573 3.5455 -0.4004 3.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3203 -117.9407 -127.5436 0.4685 4.3510 1.5849

JOB |

Energies

Energy Value Units
SCF Done: -939.333669522 Eh
Zero-point correction 0.410176 Eh
Thermal correction to Energy 0.434845 Eh
Thermal correction to Enthalpy 0.435789 Eh
Thermal correction to Gibbs Free Energy 0.353060 Eh
Sum of electronic and zero-point Energies -938.923493 Eh
Sum of electronic and thermal Energies -938.898824 Eh
Sum of electronic and thermal Enthalpies -938.897880 Eh
Sum of electronic and thermal Free Energies -938.980609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1004 -2.9133 0.3796 3.6115

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9858 -116.9198 -127.7173 -0.5448 -2.7718 3.6868

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