GENERAL INFO

Title: 000229341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141663
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: -1183.31556619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9078 -2.9474 3.1701 5.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4593 -138.0111 -152.0483 -11.5074 -5.3051 4.2465

JOB |

Energies

Energy Value Units
SCF Done: -1183.31565092 Eh
Zero-point correction 0.374685 Eh
Thermal correction to Energy 0.400029 Eh
Thermal correction to Enthalpy 0.400973 Eh
Thermal correction to Gibbs Free Energy 0.318153 Eh
Sum of electronic and zero-point Energies -1182.940966 Eh
Sum of electronic and thermal Energies -1182.915622 Eh
Sum of electronic and thermal Enthalpies -1182.914678 Eh
Sum of electronic and thermal Free Energies -1182.997498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5500 -3.6314 -2.8663 5.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8532 -137.5042 -151.2384 10.9898 -5.8146 -6.1579

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