GENERAL INFO

Title: 000269063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163950
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: -1032.95115470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4551 -1.0526 1.8255 3.2354

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9887 -120.1984 -142.4911 3.3686 15.6404 12.1544

JOB |

Energies

Energy Value Units
SCF Done: -1032.95119136 Eh
Zero-point correction 0.369609 Eh
Thermal correction to Energy 0.391828 Eh
Thermal correction to Enthalpy 0.392773 Eh
Thermal correction to Gibbs Free Energy 0.316921 Eh
Sum of electronic and zero-point Energies -1032.581582 Eh
Sum of electronic and thermal Energies -1032.559363 Eh
Sum of electronic and thermal Enthalpies -1032.558419 Eh
Sum of electronic and thermal Free Energies -1032.634271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5271 0.2764 -2.0010 3.2353

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0755 -116.8256 -146.7558 -8.0719 -14.5138 3.0627

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