GENERAL INFO

Title: 000147959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1104.19249339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6680 -1.4209 0.7634 2.3203

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3673 -130.8794 -146.8546 -2.0051 -2.3840 -20.4198

JOB |

Energies

Energy Value Units
SCF Done: -1104.19249133 Eh
Zero-point correction 0.371052 Eh
Thermal correction to Energy 0.395407 Eh
Thermal correction to Enthalpy 0.396351 Eh
Thermal correction to Gibbs Free Energy 0.314734 Eh
Sum of electronic and zero-point Energies -1103.821439 Eh
Sum of electronic and thermal Energies -1103.797084 Eh
Sum of electronic and thermal Enthalpies -1103.796140 Eh
Sum of electronic and thermal Free Energies -1103.877758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6780 1.5685 0.3228 2.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6041 -120.1629 -157.5803 -0.1640 0.6337 11.5770

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