GENERAL INFO

Title: 000251378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N4
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: -876.420461585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1437 3.7225 -0.7339 3.9628

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2481 -76.7854 -127.7474 3.7191 4.3239 -9.4230

JOB |

Energies

Energy Value Units
SCF Done: -876.420469651 Eh
Zero-point correction 0.313631 Eh
Thermal correction to Energy 0.333907 Eh
Thermal correction to Enthalpy 0.334851 Eh
Thermal correction to Gibbs Free Energy 0.261796 Eh
Sum of electronic and zero-point Energies -876.106839 Eh
Sum of electronic and thermal Energies -876.086563 Eh
Sum of electronic and thermal Enthalpies -876.085619 Eh
Sum of electronic and thermal Free Energies -876.158674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8427 3.5036 0.1791 3.9627

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7110 -77.9019 -129.9274 -8.3040 3.2828 1.4978

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