GENERAL INFO

Title: 000254466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N2O3
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: -1033.00403537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0071 -1.8431 0.0470 2.1008

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8463 -132.0525 -145.2823 8.7003 0.1218 -0.3768

JOB |

Energies

Energy Value Units
SCF Done: -1033.00406033 Eh
Zero-point correction 0.367891 Eh
Thermal correction to Energy 0.389141 Eh
Thermal correction to Enthalpy 0.390085 Eh
Thermal correction to Gibbs Free Energy 0.318476 Eh
Sum of electronic and zero-point Energies -1032.636169 Eh
Sum of electronic and thermal Energies -1032.614919 Eh
Sum of electronic and thermal Enthalpies -1032.613975 Eh
Sum of electronic and thermal Free Energies -1032.685584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1210 1.7766 0.0189 2.1008

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2684 -133.0299 -145.2929 6.3519 -0.0512 0.1762

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