GENERAL INFO

Title: 000292165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N2O5
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: -1183.26753640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8311 -0.7158 1.1993 4.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3885 -131.2049 -145.9989 -10.6298 19.4336 -9.7038

JOB |

Energies

Energy Value Units
SCF Done: -1183.26749151 Eh
Zero-point correction 0.374687 Eh
Thermal correction to Energy 0.400047 Eh
Thermal correction to Enthalpy 0.400992 Eh
Thermal correction to Gibbs Free Energy 0.317688 Eh
Sum of electronic and zero-point Energies -1182.892804 Eh
Sum of electronic and thermal Energies -1182.867444 Eh
Sum of electronic and thermal Enthalpies -1182.866500 Eh
Sum of electronic and thermal Free Energies -1182.949803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7851 -0.0745 1.5141 4.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1762 -134.6310 -145.0711 -13.8930 18.9521 -3.4251

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