GENERAL INFO

Title: 000150455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 3 O 3
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: -1014.45482858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2970 -1.0992 1.4798 1.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7968 -113.4405 -133.0020 -3.5443 -11.9331 6.8848

JOB |

Energies

Energy Value Units
SCF Done: -1014.45490272 Eh
Zero-point correction 0.412685 Eh
Thermal correction to Energy 0.438458 Eh
Thermal correction to Enthalpy 0.439402 Eh
Thermal correction to Gibbs Free Energy 0.353731 Eh
Sum of electronic and zero-point Energies -1014.042217 Eh
Sum of electronic and thermal Energies -1014.016445 Eh
Sum of electronic and thermal Enthalpies -1014.015501 Eh
Sum of electronic and thermal Free Energies -1014.101171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3269 0.9695 -1.5616 1.8669

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6005 -112.3451 -134.3301 4.4804 11.5081 5.1630

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