GENERAL INFO

Title: 000133436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 5 O 2
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: -1122.50758203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5494 2.7682 -0.3679 4.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9857 -151.3053 -140.8384 -1.9138 -3.3295 -2.3619

JOB |

Energies

Energy Value Units
SCF Done: -1122.50759451 Eh
Zero-point correction 0.391875 Eh
Thermal correction to Energy 0.416564 Eh
Thermal correction to Enthalpy 0.417508 Eh
Thermal correction to Gibbs Free Energy 0.334554 Eh
Sum of electronic and zero-point Energies -1122.115719 Eh
Sum of electronic and thermal Energies -1122.091030 Eh
Sum of electronic and thermal Enthalpies -1122.090086 Eh
Sum of electronic and thermal Free Energies -1122.173040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4896 -0.4681 0.1075 4.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2502 -149.8730 -141.7313 -1.0361 -5.1775 1.2727

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