GENERAL INFO

Title: 000225421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134644
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: -1011.89027395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.9379 3.6748 -1.6371 15.4702

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6246 -137.3372 -133.8698 18.5009 -11.0530 -3.7215

JOB |

Energies

Energy Value Units
SCF Done: -1011.89025581 Eh
Zero-point correction 0.355712 Eh
Thermal correction to Energy 0.377677 Eh
Thermal correction to Enthalpy 0.378621 Eh
Thermal correction to Gibbs Free Energy 0.303034 Eh
Sum of electronic and zero-point Energies -1011.534543 Eh
Sum of electronic and thermal Energies -1011.512579 Eh
Sum of electronic and thermal Enthalpies -1011.511634 Eh
Sum of electronic and thermal Free Energies -1011.587221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.1051 3.3397 -0.1969 15.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1935 -132.0240 -136.9410 19.5312 -2.2022 -4.1834

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