GENERAL INFO

Title: 000280029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N4O
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: -993.235099379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3294 1.2494 0.1443 1.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2069 -149.0981 -130.1604 -13.8321 -2.6468 -1.5087

JOB |

Energies

Energy Value Units
SCF Done: -993.234963602 Eh
Zero-point correction 0.398174 Eh
Thermal correction to Energy 0.418302 Eh
Thermal correction to Enthalpy 0.419246 Eh
Thermal correction to Gibbs Free Energy 0.347658 Eh
Sum of electronic and zero-point Energies -992.836789 Eh
Sum of electronic and thermal Energies -992.816662 Eh
Sum of electronic and thermal Enthalpies -992.815717 Eh
Sum of electronic and thermal Free Energies -992.887305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3133 -1.2170 0.3779 1.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5202 -147.3646 -132.2493 13.5972 -3.1257 6.1444

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