GENERAL INFO

Title: 000269059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N2O4
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: -1108.07876086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5365 3.5994 6.3599 8.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5617 -134.5290 -144.7910 -4.9014 16.4645 13.6846

JOB |

Energies

Energy Value Units
SCF Done: -1108.07883086 Eh
Zero-point correction 0.373563 Eh
Thermal correction to Energy 0.397037 Eh
Thermal correction to Enthalpy 0.397981 Eh
Thermal correction to Gibbs Free Energy 0.318463 Eh
Sum of electronic and zero-point Energies -1107.705268 Eh
Sum of electronic and thermal Energies -1107.681794 Eh
Sum of electronic and thermal Enthalpies -1107.680850 Eh
Sum of electronic and thermal Free Energies -1107.760368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7106 7.0020 -1.7647 8.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0735 -125.7680 -153.1515 -6.9351 14.2827 5.0516

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