GENERAL INFO

Title: 000150465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -990.860637360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7531 5.6374 -0.2482 9.5892

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5928 -137.9789 -138.6083 19.1616 -0.6033 4.6773

JOB |

Energies

Energy Value Units
SCF Done: -990.860524535 Eh
Zero-point correction 0.349208 Eh
Thermal correction to Energy 0.369248 Eh
Thermal correction to Enthalpy 0.370192 Eh
Thermal correction to Gibbs Free Energy 0.299854 Eh
Sum of electronic and zero-point Energies -990.511316 Eh
Sum of electronic and thermal Energies -990.491277 Eh
Sum of electronic and thermal Enthalpies -990.490333 Eh
Sum of electronic and thermal Free Energies -990.560671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3612 4.6837 -0.3267 9.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6432 -131.4390 -138.8859 18.7476 -1.2551 3.3869

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