GENERAL INFO

Title: 000207200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23N3O3
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: -1088.18331082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2630 -1.6656 1.4767 6.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7581 -139.7575 -132.6212 0.8169 -13.4564 2.0510

JOB |

Energies

Energy Value Units
SCF Done: -1088.18323117 Eh
Zero-point correction 0.384837 Eh
Thermal correction to Energy 0.406880 Eh
Thermal correction to Enthalpy 0.407824 Eh
Thermal correction to Gibbs Free Energy 0.331907 Eh
Sum of electronic and zero-point Energies -1087.798394 Eh
Sum of electronic and thermal Energies -1087.776351 Eh
Sum of electronic and thermal Enthalpies -1087.775407 Eh
Sum of electronic and thermal Free Energies -1087.851324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4113 -1.1071 1.3575 6.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5753 -137.2694 -138.6339 -5.5031 -12.4144 3.1265

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