GENERAL INFO

Title: 000038058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 3 O 2
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: -1013.07153517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3193 2.1201 -0.9807 3.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6071 -141.1786 -137.3755 -1.3301 15.3867 10.0785

JOB |

Energies

Energy Value Units
SCF Done: -1013.07158421 Eh
Zero-point correction 0.382618 Eh
Thermal correction to Energy 0.402876 Eh
Thermal correction to Enthalpy 0.403820 Eh
Thermal correction to Gibbs Free Energy 0.332253 Eh
Sum of electronic and zero-point Energies -1012.688966 Eh
Sum of electronic and thermal Energies -1012.668708 Eh
Sum of electronic and thermal Enthalpies -1012.667764 Eh
Sum of electronic and thermal Free Energies -1012.739331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2408 -2.1288 -1.1335 3.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9580 -140.2944 -139.0891 -0.4300 -15.0314 -10.6188

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