GENERAL INFO

Title: 000189886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 3 O 3
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: -1088.24343366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0649 7.5409 -0.7165 9.1122

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1443 -134.1290 -145.2454 -13.6110 5.4921 4.2362

JOB |

Energies

Energy Value Units
SCF Done: -1088.24342113 Eh
Zero-point correction 0.383166 Eh
Thermal correction to Energy 0.406171 Eh
Thermal correction to Enthalpy 0.407115 Eh
Thermal correction to Gibbs Free Energy 0.331762 Eh
Sum of electronic and zero-point Energies -1087.860255 Eh
Sum of electronic and thermal Energies -1087.837250 Eh
Sum of electronic and thermal Enthalpies -1087.836306 Eh
Sum of electronic and thermal Free Energies -1087.911659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8155 -7.7193 0.5023 9.1120

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4809 -134.4173 -144.8827 13.6774 -5.5661 4.3510

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