GENERAL INFO

Title: 000158169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1127.43705727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0759 -0.1437 0.2003 4.0834

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5330 -132.7358 -153.1578 -1.7877 -15.5964 6.6735

JOB |

Energies

Energy Value Units
SCF Done: -1127.43702125 Eh
Zero-point correction 0.408439 Eh
Thermal correction to Energy 0.434516 Eh
Thermal correction to Enthalpy 0.435460 Eh
Thermal correction to Gibbs Free Energy 0.350730 Eh
Sum of electronic and zero-point Energies -1127.028583 Eh
Sum of electronic and thermal Energies -1127.002506 Eh
Sum of electronic and thermal Enthalpies -1127.001561 Eh
Sum of electronic and thermal Free Energies -1127.086291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0794 0.1659 0.0193 4.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9868 -130.1371 -156.4400 8.6300 -10.4332 2.4275

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