GENERAL INFO

Title: 000291401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N3O3
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: -1087.04311140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2760 1.5954 0.7539 1.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2306 -127.4423 -144.7850 -1.7209 -4.6031 0.0973

JOB |

Energies

Energy Value Units
SCF Done: -1087.04311789 Eh
Zero-point correction 0.361396 Eh
Thermal correction to Energy 0.384140 Eh
Thermal correction to Enthalpy 0.385085 Eh
Thermal correction to Gibbs Free Energy 0.305367 Eh
Sum of electronic and zero-point Energies -1086.681722 Eh
Sum of electronic and thermal Energies -1086.658978 Eh
Sum of electronic and thermal Enthalpies -1086.658033 Eh
Sum of electronic and thermal Free Energies -1086.737750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4262 0.9568 1.4472 1.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2598 -131.2682 -135.0518 9.9569 -16.5000 5.2094

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