GENERAL INFO

Title: 000199252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 4 O 3
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: -1143.43687557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0043 0.0932 1.9869 2.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4925 -144.4364 -144.2187 2.2970 3.8833 2.0976

JOB |

Energies

Energy Value Units
SCF Done: -1143.43685225 Eh
Zero-point correction 0.399862 Eh
Thermal correction to Energy 0.424647 Eh
Thermal correction to Enthalpy 0.425591 Eh
Thermal correction to Gibbs Free Energy 0.342679 Eh
Sum of electronic and zero-point Energies -1143.036990 Eh
Sum of electronic and thermal Energies -1143.012205 Eh
Sum of electronic and thermal Enthalpies -1143.011261 Eh
Sum of electronic and thermal Free Energies -1143.094173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0585 0.7333 1.8188 2.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3984 -145.9531 -143.1084 0.3156 -3.7428 -1.2510

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