GENERAL INFO

Title: 000005522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -992.287161774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3381 0.0678 0.1619 2.3447

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7667 -120.1072 -132.4975 0.0242 -0.7148 2.0386

JOB |

Energies

Energy Value Units
SCF Done: -992.287124541 Eh
Zero-point correction 0.383914 Eh
Thermal correction to Energy 0.407391 Eh
Thermal correction to Enthalpy 0.408336 Eh
Thermal correction to Gibbs Free Energy 0.328352 Eh
Sum of electronic and zero-point Energies -991.903211 Eh
Sum of electronic and thermal Energies -991.879733 Eh
Sum of electronic and thermal Enthalpies -991.878789 Eh
Sum of electronic and thermal Free Energies -991.958773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3322 0.1087 0.2181 2.3449

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6327 -119.8163 -132.9053 -0.1020 -1.0047 0.6880

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