GENERAL INFO

Title: 000135788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -1052.33428296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0910 -1.5372 3.7994 5.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3619 -143.8691 -139.4830 1.2404 -22.6752 -2.6044

JOB |

Energies

Energy Value Units
SCF Done: -1052.33428811 Eh
Zero-point correction 0.410890 Eh
Thermal correction to Energy 0.433566 Eh
Thermal correction to Enthalpy 0.434511 Eh
Thermal correction to Gibbs Free Energy 0.354315 Eh
Sum of electronic and zero-point Energies -1051.923398 Eh
Sum of electronic and thermal Energies -1051.900722 Eh
Sum of electronic and thermal Enthalpies -1051.899778 Eh
Sum of electronic and thermal Free Energies -1051.979973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0390 0.5213 -4.1041 5.1333

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7608 -144.9351 -139.5425 4.4539 21.8765 -1.2656

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