GENERAL INFO

Title: 000169124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102948
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: -1052.31868953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4255 -0.8739 -2.0349 2.6337

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2949 -146.7257 -136.5222 -7.7075 -4.8186 -2.3364

JOB |

Energies

Energy Value Units
SCF Done: -1052.31866817 Eh
Zero-point correction 0.406765 Eh
Thermal correction to Energy 0.431504 Eh
Thermal correction to Enthalpy 0.432448 Eh
Thermal correction to Gibbs Free Energy 0.348788 Eh
Sum of electronic and zero-point Energies -1051.911903 Eh
Sum of electronic and thermal Energies -1051.887164 Eh
Sum of electronic and thermal Enthalpies -1051.886220 Eh
Sum of electronic and thermal Free Energies -1051.969880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9570 1.1771 -1.3131 2.6343

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0905 -141.8970 -136.6439 -8.6364 -0.0252 -3.3620

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