GENERAL INFO

Title: 000064949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38775
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: -1027.90668352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0153 -1.5264 0.0014 1.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1855 -126.0134 -123.3693 -0.0792 36.6510 -0.3837

JOB |

Energies

Energy Value Units
SCF Done: -1027.90660145 Eh
Zero-point correction 0.346006 Eh
Thermal correction to Energy 0.368225 Eh
Thermal correction to Enthalpy 0.369170 Eh
Thermal correction to Gibbs Free Energy 0.290795 Eh
Sum of electronic and zero-point Energies -1027.560595 Eh
Sum of electronic and thermal Energies -1027.538376 Eh
Sum of electronic and thermal Enthalpies -1027.537432 Eh
Sum of electronic and thermal Free Energies -1027.615807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 1.5264 -0.0044 1.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6390 -125.8849 -129.9182 -0.0076 -34.3750 0.0215

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