GENERAL INFO

Title: 000112029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 4 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: -952.772931797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0467 3.2555 0.5560 3.4645

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1423 -131.1044 -129.4154 5.8044 0.0935 -2.7673

JOB |

Energies

Energy Value Units
SCF Done: -952.772955363 Eh
Zero-point correction 0.343156 Eh
Thermal correction to Energy 0.362985 Eh
Thermal correction to Enthalpy 0.363929 Eh
Thermal correction to Gibbs Free Energy 0.293866 Eh
Sum of electronic and zero-point Energies -952.429799 Eh
Sum of electronic and thermal Energies -952.409970 Eh
Sum of electronic and thermal Enthalpies -952.409026 Eh
Sum of electronic and thermal Free Energies -952.479090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9647 3.1513 1.0688 3.4646

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8210 -129.7572 -130.1375 5.4558 1.1150 -2.5504

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