GENERAL INFO

Title: 000048378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -862.057992023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -2.9735 0.1421 2.9769

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.3553 -87.7817 -129.0706 0.0004 0.0138 -0.7900

JOB |

Energies

Energy Value Units
SCF Done: -862.057988998 Eh
Zero-point correction 0.364077 Eh
Thermal correction to Energy 0.384509 Eh
Thermal correction to Enthalpy 0.385453 Eh
Thermal correction to Gibbs Free Energy 0.316627 Eh
Sum of electronic and zero-point Energies -861.693912 Eh
Sum of electronic and thermal Energies -861.673480 Eh
Sum of electronic and thermal Enthalpies -861.672536 Eh
Sum of electronic and thermal Free Energies -861.741362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 2.5502 0.1766 2.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.3556 -88.2568 -129.0800 0.0012 -0.0032 -0.0632

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