GENERAL INFO

Title: 000288108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N4O
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: -952.687171335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1269 4.6112 3.7510 5.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6537 -134.0833 -126.1886 4.8097 2.3521 -10.7172

JOB |

Energies

Energy Value Units
SCF Done: -952.687146898 Eh
Zero-point correction 0.340712 Eh
Thermal correction to Energy 0.361667 Eh
Thermal correction to Enthalpy 0.362611 Eh
Thermal correction to Gibbs Free Energy 0.290702 Eh
Sum of electronic and zero-point Energies -952.346435 Eh
Sum of electronic and thermal Energies -952.325480 Eh
Sum of electronic and thermal Enthalpies -952.324535 Eh
Sum of electronic and thermal Free Energies -952.396445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2375 -3.3270 4.9218 5.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4573 -127.4384 -133.9429 2.8533 -2.9400 11.4340

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