GENERAL INFO

Title: 000185461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 5 O 1
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: -1047.31677910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4867 2.7211 1.1538 5.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6730 -144.9137 -144.7136 -7.5088 -0.2515 -5.8414

JOB |

Energies

Energy Value Units
SCF Done: -1047.31676318 Eh
Zero-point correction 0.389650 Eh
Thermal correction to Energy 0.410963 Eh
Thermal correction to Enthalpy 0.411907 Eh
Thermal correction to Gibbs Free Energy 0.338322 Eh
Sum of electronic and zero-point Energies -1046.927113 Eh
Sum of electronic and thermal Energies -1046.905800 Eh
Sum of electronic and thermal Enthalpies -1046.904856 Eh
Sum of electronic and thermal Free Energies -1046.978441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7830 2.3320 0.7414 5.3726

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4323 -147.9853 -142.8675 -6.4610 1.9900 -5.2711

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