GENERAL INFO

Title: 000289937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27N3O3
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: -1128.64568591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1993 -3.5625 -0.0561 3.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4506 -153.3171 -142.3547 -15.7017 -14.1805 4.1159

JOB |

Energies

Energy Value Units
SCF Done: -1128.64567816 Eh
Zero-point correction 0.437521 Eh
Thermal correction to Energy 0.460346 Eh
Thermal correction to Enthalpy 0.461290 Eh
Thermal correction to Gibbs Free Energy 0.385586 Eh
Sum of electronic and zero-point Energies -1128.208158 Eh
Sum of electronic and thermal Energies -1128.185332 Eh
Sum of electronic and thermal Enthalpies -1128.184388 Eh
Sum of electronic and thermal Free Energies -1128.260092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4865 -1.7439 -2.9805 3.7596

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2949 -145.9870 -155.0405 19.6905 5.4808 -4.3176

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