GENERAL INFO

Title: 000212783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N4O2
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: -1064.80650311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8789 -0.3120 0.9737 1.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4334 -136.7044 -139.5441 -20.1316 -8.9262 4.7874

JOB |

Energies

Energy Value Units
SCF Done: -1064.80648625 Eh
Zero-point correction 0.330270 Eh
Thermal correction to Energy 0.352160 Eh
Thermal correction to Enthalpy 0.353104 Eh
Thermal correction to Gibbs Free Energy 0.277385 Eh
Sum of electronic and zero-point Energies -1064.476216 Eh
Sum of electronic and thermal Energies -1064.454326 Eh
Sum of electronic and thermal Enthalpies -1064.453382 Eh
Sum of electronic and thermal Free Energies -1064.529101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8435 -0.2596 -1.0188 1.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0907 -131.5203 -143.3427 23.9028 -1.1283 1.7465

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