GENERAL INFO

Title: 000243879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30N4O2
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: -995.794595743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1282 -0.0029 -0.0541 0.1392

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3347 -135.9011 -137.7199 19.2148 5.1511 9.2855

JOB |

Energies

Energy Value Units
SCF Done: -995.794515160 Eh
Zero-point correction 0.446739 Eh
Thermal correction to Energy 0.473562 Eh
Thermal correction to Enthalpy 0.474507 Eh
Thermal correction to Gibbs Free Energy 0.383503 Eh
Sum of electronic and zero-point Energies -995.347776 Eh
Sum of electronic and thermal Energies -995.320953 Eh
Sum of electronic and thermal Enthalpies -995.320009 Eh
Sum of electronic and thermal Free Energies -995.411012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1297 -0.0361 0.0342 0.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4398 -126.2828 -146.2132 -17.6820 -9.9524 1.5567

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