GENERAL INFO

Title: 000209542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -1142.28075774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4245 1.0094 -0.9040 1.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1656 -136.5649 -144.8815 1.0572 -5.0627 2.4708

JOB |

Energies

Energy Value Units
SCF Done: -1142.28071380 Eh
Zero-point correction 0.379857 Eh
Thermal correction to Energy 0.401758 Eh
Thermal correction to Enthalpy 0.402702 Eh
Thermal correction to Gibbs Free Energy 0.325863 Eh
Sum of electronic and zero-point Energies -1141.900857 Eh
Sum of electronic and thermal Energies -1141.878956 Eh
Sum of electronic and thermal Enthalpies -1141.878012 Eh
Sum of electronic and thermal Free Energies -1141.954851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3876 1.1746 0.7484 1.9660

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9818 -137.6925 -143.9365 -2.1308 -4.7344 -3.7477

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