GENERAL INFO

Title: 000162407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 3
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: -860.417309618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5303 -3.4741 -0.8661 5.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6966 -110.0656 -125.5523 -1.5225 -6.4893 -6.6588

JOB |

Energies

Energy Value Units
SCF Done: -860.417269025 Eh
Zero-point correction 0.326919 Eh
Thermal correction to Energy 0.345027 Eh
Thermal correction to Enthalpy 0.345971 Eh
Thermal correction to Gibbs Free Energy 0.280493 Eh
Sum of electronic and zero-point Energies -860.090350 Eh
Sum of electronic and thermal Energies -860.072242 Eh
Sum of electronic and thermal Enthalpies -860.071298 Eh
Sum of electronic and thermal Free Energies -860.136776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3095 -3.6003 1.1692 5.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2783 -110.6052 -126.5675 1.9364 -5.8181 6.9861

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