GENERAL INFO

Title: 000181394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 3 O 3
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: -1089.46549102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3448 -0.4824 0.5849 0.8329

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8094 -143.3417 -150.0700 9.8099 -2.1010 -3.8488

JOB |

Energies

Energy Value Units
SCF Done: -1089.46555297 Eh
Zero-point correction 0.406108 Eh
Thermal correction to Energy 0.430937 Eh
Thermal correction to Enthalpy 0.431881 Eh
Thermal correction to Gibbs Free Energy 0.347928 Eh
Sum of electronic and zero-point Energies -1089.059445 Eh
Sum of electronic and thermal Energies -1089.034616 Eh
Sum of electronic and thermal Enthalpies -1089.033672 Eh
Sum of electronic and thermal Free Energies -1089.117625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3578 0.6851 0.3109 0.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6954 -140.9979 -151.6363 10.0463 -3.0062 -0.7921

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