GENERAL INFO

Title: 000147493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78037
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: -1143.43071383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4353 1.1656 1.2205 1.7429

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5586 -139.0654 -148.3662 -20.5874 23.7629 0.8614

JOB |

Energies

Energy Value Units
SCF Done: -1143.43064081 Eh
Zero-point correction 0.398208 Eh
Thermal correction to Energy 0.424401 Eh
Thermal correction to Enthalpy 0.425345 Eh
Thermal correction to Gibbs Free Energy 0.338038 Eh
Sum of electronic and zero-point Energies -1143.032433 Eh
Sum of electronic and thermal Energies -1143.006240 Eh
Sum of electronic and thermal Enthalpies -1143.005296 Eh
Sum of electronic and thermal Free Energies -1143.092603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4153 0.7194 1.5321 1.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4974 -140.8770 -146.8528 -26.4028 16.7485 3.3901

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