GENERAL INFO

Title: 000162944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 N 4 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: -992.500334168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1876 1.3863 -0.9826 2.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9631 -126.3342 -141.6123 -12.7653 20.1700 5.7055

JOB |

Energies

Energy Value Units
SCF Done: -992.500343617 Eh
Zero-point correction 0.398495 Eh
Thermal correction to Energy 0.422997 Eh
Thermal correction to Enthalpy 0.423941 Eh
Thermal correction to Gibbs Free Energy 0.339310 Eh
Sum of electronic and zero-point Energies -992.101849 Eh
Sum of electronic and thermal Energies -992.077347 Eh
Sum of electronic and thermal Enthalpies -992.076402 Eh
Sum of electronic and thermal Free Energies -992.161034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2792 0.9582 -1.3193 2.0725

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0546 -126.8185 -140.6650 -6.3947 23.4738 4.5791

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