GENERAL INFO

Title: 000224614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30N4O
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: -920.672071728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7044 -2.1066 0.3238 2.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0633 -122.2389 -128.1690 6.7326 6.5164 3.0116

JOB |

Energies

Energy Value Units
SCF Done: -920.672100754 Eh
Zero-point correction 0.443879 Eh
Thermal correction to Energy 0.469425 Eh
Thermal correction to Enthalpy 0.470369 Eh
Thermal correction to Gibbs Free Energy 0.384461 Eh
Sum of electronic and zero-point Energies -920.228221 Eh
Sum of electronic and thermal Energies -920.202675 Eh
Sum of electronic and thermal Enthalpies -920.201731 Eh
Sum of electronic and thermal Free Energies -920.287640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6458 1.3414 1.6794 2.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4276 -123.0081 -128.5532 9.2600 0.2537 2.5977

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