GENERAL INFO

Title: 000055548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 N 3 O 2
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: -1055.90753670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0295 -1.9379 -0.4785 3.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0235 -142.3162 -146.2894 6.9809 7.7527 -2.2390

JOB |

Energies

Energy Value Units
SCF Done: -1055.90748887 Eh
Zero-point correction 0.473798 Eh
Thermal correction to Energy 0.500254 Eh
Thermal correction to Enthalpy 0.501198 Eh
Thermal correction to Gibbs Free Energy 0.413562 Eh
Sum of electronic and zero-point Energies -1055.433691 Eh
Sum of electronic and thermal Energies -1055.407235 Eh
Sum of electronic and thermal Enthalpies -1055.406291 Eh
Sum of electronic and thermal Free Energies -1055.493927 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0450 -1.6653 1.0576 3.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9009 -141.0995 -146.4085 -3.0518 9.8136 0.0178

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