GENERAL INFO

Title: 000223833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131498
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: -1032.95179893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5298 1.0808 -0.3966 1.2673

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0012 -128.4644 -143.5024 17.2797 -3.0474 -1.2889

JOB |

Energies

Energy Value Units
SCF Done: -1032.95171990 Eh
Zero-point correction 0.367031 Eh
Thermal correction to Energy 0.389256 Eh
Thermal correction to Enthalpy 0.390200 Eh
Thermal correction to Gibbs Free Energy 0.313903 Eh
Sum of electronic and zero-point Energies -1032.584688 Eh
Sum of electronic and thermal Energies -1032.562464 Eh
Sum of electronic and thermal Enthalpies -1032.561520 Eh
Sum of electronic and thermal Free Energies -1032.637817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4720 1.1489 0.2529 1.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7755 -126.3536 -143.6297 -19.5628 -1.0518 -0.7067

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