GENERAL INFO

Title: 000261973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N2O4
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: -1034.34370503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 -2.4622 2.4622

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5597 -140.8652 -132.4360 4.1821 0.0005 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1034.34367567 Eh
Zero-point correction 0.401969 Eh
Thermal correction to Energy 0.428047 Eh
Thermal correction to Enthalpy 0.428991 Eh
Thermal correction to Gibbs Free Energy 0.342899 Eh
Sum of electronic and zero-point Energies -1033.941706 Eh
Sum of electronic and thermal Energies -1033.915629 Eh
Sum of electronic and thermal Enthalpies -1033.914684 Eh
Sum of electronic and thermal Free Energies -1034.000777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 2.4622 2.4622

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8112 -140.6151 -131.6818 -5.2475 -0.0005 -0.0017

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