GENERAL INFO

Title: 000198981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 4 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: -1027.87880925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0133 0.6747 0.4473 0.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1110 -129.8547 -134.1060 2.4570 5.4262 1.6216

JOB |

Energies

Energy Value Units
SCF Done: -1027.87877830 Eh
Zero-point correction 0.347983 Eh
Thermal correction to Energy 0.367270 Eh
Thermal correction to Enthalpy 0.368214 Eh
Thermal correction to Gibbs Free Energy 0.297894 Eh
Sum of electronic and zero-point Energies -1027.530796 Eh
Sum of electronic and thermal Energies -1027.511508 Eh
Sum of electronic and thermal Enthalpies -1027.510564 Eh
Sum of electronic and thermal Free Energies -1027.580884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0211 0.5933 0.5506 0.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9734 -130.5560 -133.6140 1.5824 5.6541 2.1567

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