GENERAL INFO

Title: 000114410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1
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: -868.753131013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3774 0.0138 -0.3120 0.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0964 -121.2541 -129.5808 -0.3051 3.3874 4.0115

JOB |

Energies

Energy Value Units
SCF Done: -868.753059356 Eh
Zero-point correction 0.399357 Eh
Thermal correction to Energy 0.419953 Eh
Thermal correction to Enthalpy 0.420897 Eh
Thermal correction to Gibbs Free Energy 0.349323 Eh
Sum of electronic and zero-point Energies -868.353703 Eh
Sum of electronic and thermal Energies -868.333107 Eh
Sum of electronic and thermal Enthalpies -868.332163 Eh
Sum of electronic and thermal Free Energies -868.403737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3803 0.0315 -0.3077 0.4902

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1031 -120.9933 -129.9542 0.5628 3.6271 3.3998

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