GENERAL INFO

Title: 000104230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 3 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1161.32495041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5558 -5.6926 -0.5680 6.7359

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8313 -95.0239 -145.9368 -14.2385 -2.4252 4.5749

JOB |

Energies

Energy Value Units
SCF Done: -1161.32495729 Eh
Zero-point correction 0.353142 Eh
Thermal correction to Energy 0.378192 Eh
Thermal correction to Enthalpy 0.379137 Eh
Thermal correction to Gibbs Free Energy 0.295969 Eh
Sum of electronic and zero-point Energies -1160.971815 Eh
Sum of electronic and thermal Energies -1160.946765 Eh
Sum of electronic and thermal Enthalpies -1160.945821 Eh
Sum of electronic and thermal Free Energies -1161.028989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4687 5.6325 0.2116 6.6183

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1698 -95.6154 -146.3320 13.3783 1.2886 0.4934

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