GENERAL INFO

Title: 000055848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36913
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: -868.774666761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6434 0.4953 0.7924 1.1345

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9189 -128.8023 -128.4171 0.6675 -2.0190 0.2507

JOB |

Energies

Energy Value Units
SCF Done: -868.774668151 Eh
Zero-point correction 0.404175 Eh
Thermal correction to Energy 0.423623 Eh
Thermal correction to Enthalpy 0.424567 Eh
Thermal correction to Gibbs Free Energy 0.354976 Eh
Sum of electronic and zero-point Energies -868.370493 Eh
Sum of electronic and thermal Energies -868.351045 Eh
Sum of electronic and thermal Enthalpies -868.350101 Eh
Sum of electronic and thermal Free Energies -868.419692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6268 -0.4626 0.8246 1.1343

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7263 -128.9844 -128.6755 0.1288 1.7774 -0.2997

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