GENERAL INFO

Title: 000060766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 5 O 2
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: -1119.95843579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9481 -4.3214 2.5683 8.5759

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2534 -151.5402 -143.3145 15.9850 -9.7228 2.3059

JOB |

Energies

Energy Value Units
SCF Done: -1119.95842698 Eh
Zero-point correction 0.344267 Eh
Thermal correction to Energy 0.366427 Eh
Thermal correction to Enthalpy 0.367371 Eh
Thermal correction to Gibbs Free Energy 0.291122 Eh
Sum of electronic and zero-point Energies -1119.614160 Eh
Sum of electronic and thermal Energies -1119.592000 Eh
Sum of electronic and thermal Enthalpies -1119.591056 Eh
Sum of electronic and thermal Free Energies -1119.667305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9886 3.7458 3.2663 8.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1868 -150.5741 -144.3689 17.0268 9.7201 -3.4388

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