GENERAL INFO

Title: 000274788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30N2O4
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: -1150.86314216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8462 5.2458 3.2011 6.7725

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5031 -151.9010 -157.4969 -25.2080 2.3778 7.5381

JOB |

Energies

Energy Value Units
SCF Done: -1150.86308692 Eh
Zero-point correction 0.462237 Eh
Thermal correction to Energy 0.490663 Eh
Thermal correction to Enthalpy 0.491607 Eh
Thermal correction to Gibbs Free Energy 0.399871 Eh
Sum of electronic and zero-point Energies -1150.400850 Eh
Sum of electronic and thermal Energies -1150.372424 Eh
Sum of electronic and thermal Enthalpies -1150.371480 Eh
Sum of electronic and thermal Free Energies -1150.463216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8213 5.3376 3.0686 6.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9261 -151.8691 -158.2621 -25.7210 2.5564 6.8091

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