GENERAL INFO

Title: 000036667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 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: -867.592733974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6964 -0.3017 0.7623 1.0757

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2257 -125.0336 -130.8601 5.2523 0.5595 1.2518

JOB |

Energies

Energy Value Units
SCF Done: -867.592557245 Eh
Zero-point correction 0.385007 Eh
Thermal correction to Energy 0.402099 Eh
Thermal correction to Enthalpy 0.403043 Eh
Thermal correction to Gibbs Free Energy 0.340787 Eh
Sum of electronic and zero-point Energies -867.207550 Eh
Sum of electronic and thermal Energies -867.190458 Eh
Sum of electronic and thermal Enthalpies -867.189514 Eh
Sum of electronic and thermal Free Energies -867.251770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6499 0.3860 0.7658 1.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1690 -126.2062 -130.8631 4.4029 -0.7158 -1.1934

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