GENERAL INFO

Title: 000097285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 N 4 O 2
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: -917.276589931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7438 -2.4081 -0.3460 2.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5214 -121.8953 -117.9685 -1.1733 14.5879 -2.4443

JOB |

Energies

Energy Value Units
SCF Done: -917.276563464 Eh
Zero-point correction 0.393916 Eh
Thermal correction to Energy 0.417266 Eh
Thermal correction to Enthalpy 0.418210 Eh
Thermal correction to Gibbs Free Energy 0.331447 Eh
Sum of electronic and zero-point Energies -916.882647 Eh
Sum of electronic and thermal Energies -916.859297 Eh
Sum of electronic and thermal Enthalpies -916.858353 Eh
Sum of electronic and thermal Free Energies -916.945116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7266 2.3944 0.4591 2.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8677 -121.5610 -117.9033 1.7576 -14.2867 -2.7672

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