GENERAL INFO

Title: 000253727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N3O2
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: -1011.85328610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5509 -0.3011 1.9524 2.0509

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5028 -126.9656 -140.5300 7.3452 -6.6823 7.6169

JOB |

Energies

Energy Value Units
SCF Done: -1011.85334044 Eh
Zero-point correction 0.355424 Eh
Thermal correction to Energy 0.377220 Eh
Thermal correction to Enthalpy 0.378164 Eh
Thermal correction to Gibbs Free Energy 0.300093 Eh
Sum of electronic and zero-point Energies -1011.497916 Eh
Sum of electronic and thermal Energies -1011.476120 Eh
Sum of electronic and thermal Enthalpies -1011.475176 Eh
Sum of electronic and thermal Free Energies -1011.553247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5251 -0.2644 -1.9647 2.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8542 -124.0479 -144.0824 -4.7253 7.5114 2.9986

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