GENERAL INFO

Title: 000211623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23N3O2
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: -1013.09271035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9553 0.9533 0.4462 3.1372

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2392 -121.9077 -141.7419 1.4330 -2.1952 -3.2149

JOB |

Energies

Energy Value Units
SCF Done: -1013.09266929 Eh
Zero-point correction 0.380095 Eh
Thermal correction to Energy 0.402771 Eh
Thermal correction to Enthalpy 0.403715 Eh
Thermal correction to Gibbs Free Energy 0.324472 Eh
Sum of electronic and zero-point Energies -1012.712574 Eh
Sum of electronic and thermal Energies -1012.689899 Eh
Sum of electronic and thermal Enthalpies -1012.688955 Eh
Sum of electronic and thermal Free Energies -1012.768197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9060 0.9613 0.6866 3.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2832 -121.6079 -142.0838 2.4562 -2.1527 0.4387

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