GENERAL INFO

Title: 000211324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126329
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: -1108.04270034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9067 0.6362 3.3669 3.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3276 -136.8747 -144.9486 1.4464 4.7416 -3.9279

JOB |

Energies

Energy Value Units
SCF Done: -1108.04269926 Eh
Zero-point correction 0.369148 Eh
Thermal correction to Energy 0.393471 Eh
Thermal correction to Enthalpy 0.394415 Eh
Thermal correction to Gibbs Free Energy 0.311388 Eh
Sum of electronic and zero-point Energies -1107.673551 Eh
Sum of electronic and thermal Energies -1107.649228 Eh
Sum of electronic and thermal Enthalpies -1107.648284 Eh
Sum of electronic and thermal Free Energies -1107.731311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9872 -0.7306 3.3249 3.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8317 -137.0857 -144.3169 2.2857 -5.7595 4.0668

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