GENERAL INFO

Title: 000036315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1163.39065615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5946 2.2045 2.4276 4.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7145 -152.4819 -136.9848 -0.4943 0.1294 -10.6430

JOB |

Energies

Energy Value Units
SCF Done: -1163.39065441 Eh
Zero-point correction 0.385315 Eh
Thermal correction to Energy 0.411364 Eh
Thermal correction to Enthalpy 0.412308 Eh
Thermal correction to Gibbs Free Energy 0.326880 Eh
Sum of electronic and zero-point Energies -1163.005340 Eh
Sum of electronic and thermal Energies -1162.979290 Eh
Sum of electronic and thermal Enthalpies -1162.978346 Eh
Sum of electronic and thermal Free Energies -1163.063775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6647 0.8957 3.0742 4.8665

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6737 -139.2077 -150.4050 -0.1152 -0.4084 -12.1739

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