GENERAL INFO

Title: 000043167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 N 2 O 4
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: -1150.92478065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0909 -6.8096 0.3974 6.8218

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2841 -168.5006 -161.1616 0.0728 -1.8038 -0.2119

JOB |

Energies

Energy Value Units
SCF Done: -1150.92472919 Eh
Zero-point correction 0.472065 Eh
Thermal correction to Energy 0.495965 Eh
Thermal correction to Enthalpy 0.496909 Eh
Thermal correction to Gibbs Free Energy 0.414555 Eh
Sum of electronic and zero-point Energies -1150.452664 Eh
Sum of electronic and thermal Energies -1150.428765 Eh
Sum of electronic and thermal Enthalpies -1150.427820 Eh
Sum of electronic and thermal Free Energies -1150.510175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2495 6.8131 -0.2423 6.8220

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3138 -170.1544 -161.1591 -1.3754 1.7055 -0.7060

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