GENERAL INFO

Title: 000127940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1128.48158306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8574 4.0411 1.3128 5.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2127 -134.7586 -143.7945 3.1723 -2.2780 12.5026

JOB |

Energies

Energy Value Units
SCF Done: -1128.48146261 Eh
Zero-point correction 0.420598 Eh
Thermal correction to Energy 0.444672 Eh
Thermal correction to Enthalpy 0.445617 Eh
Thermal correction to Gibbs Free Energy 0.364443 Eh
Sum of electronic and zero-point Energies -1128.060865 Eh
Sum of electronic and thermal Energies -1128.036790 Eh
Sum of electronic and thermal Enthalpies -1128.035846 Eh
Sum of electronic and thermal Free Energies -1128.117020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2795 2.3486 1.5442 5.1200

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4353 -147.8905 -137.8320 10.6791 7.9939 9.5263

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