GENERAL INFO

Title: 000121262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 N 4 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1224.07637920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0044 -6.9292 0.0040 6.9292

Quadrupole moment

XX YY ZZ XY XZ YZ
77.8800 -130.8365 -140.6360 -0.0086 2.7787 -0.0159

JOB |

Energies

Energy Value Units
SCF Done: -1224.07637383 Eh
Zero-point correction 0.526437 Eh
Thermal correction to Energy 0.552386 Eh
Thermal correction to Enthalpy 0.553330 Eh
Thermal correction to Gibbs Free Energy 0.470190 Eh
Sum of electronic and zero-point Energies -1223.549937 Eh
Sum of electronic and thermal Energies -1223.523988 Eh
Sum of electronic and thermal Enthalpies -1223.523044 Eh
Sum of electronic and thermal Free Energies -1223.606184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0056 0.0083 6.4695 6.4695

Quadrupole moment

XX YY ZZ XY XZ YZ
77.8594 -140.6152 -131.4776 3.5029 -0.0043 0.0022

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