GENERAL INFO

Title: 000147972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80514
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: -1143.45613346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7133 0.8084 -0.6882 3.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0884 -138.2273 -150.1194 -2.3727 -0.1116 -17.6551

JOB |

Energies

Energy Value Units
SCF Done: -1143.45617715 Eh
Zero-point correction 0.399303 Eh
Thermal correction to Energy 0.424969 Eh
Thermal correction to Enthalpy 0.425914 Eh
Thermal correction to Gibbs Free Energy 0.341259 Eh
Sum of electronic and zero-point Energies -1143.056874 Eh
Sum of electronic and thermal Energies -1143.031208 Eh
Sum of electronic and thermal Enthalpies -1143.030264 Eh
Sum of electronic and thermal Free Energies -1143.114918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6839 1.1258 0.2681 3.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7096 -130.8467 -157.4228 -1.6984 -0.7645 13.1209

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