GENERAL INFO

Title: 000199323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 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: -1053.95977303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5819 -1.3381 1.5581 2.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1451 -129.9780 -133.3836 13.3143 0.9151 -6.3753

JOB |

Energies

Energy Value Units
SCF Done: -1053.95985507 Eh
Zero-point correction 0.379056 Eh
Thermal correction to Energy 0.400387 Eh
Thermal correction to Enthalpy 0.401331 Eh
Thermal correction to Gibbs Free Energy 0.331440 Eh
Sum of electronic and zero-point Energies -1053.580800 Eh
Sum of electronic and thermal Energies -1053.559469 Eh
Sum of electronic and thermal Enthalpies -1053.558524 Eh
Sum of electronic and thermal Free Energies -1053.628415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8463 -1.3452 -1.4264 2.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3962 -129.5795 -133.3832 -12.2382 0.5730 8.5589

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