GENERAL INFO

Title: 000056751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 35 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: -1133.43923735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0991 1.0028 4.6746 4.7820

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9695 -145.1259 -158.6120 7.4406 0.0386 1.9373

JOB |

Energies

Energy Value Units
SCF Done: -1133.43911252 Eh
Zero-point correction 0.524709 Eh
Thermal correction to Energy 0.552517 Eh
Thermal correction to Enthalpy 0.553461 Eh
Thermal correction to Gibbs Free Energy 0.463401 Eh
Sum of electronic and zero-point Energies -1132.914404 Eh
Sum of electronic and thermal Energies -1132.886596 Eh
Sum of electronic and thermal Enthalpies -1132.885652 Eh
Sum of electronic and thermal Free Energies -1132.975711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1131 -1.7319 4.4552 4.7814

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1219 -143.9113 -158.8922 7.9237 1.8671 0.7487

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