GENERAL INFO

Title: 000193177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116168
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: -867.522335843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4818 -0.6953 0.5055 0.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8471 -125.8344 -122.1983 -3.8069 -5.0630 2.5713

JOB |

Energies

Energy Value Units
SCF Done: -867.522292738 Eh
Zero-point correction 0.378510 Eh
Thermal correction to Energy 0.398452 Eh
Thermal correction to Enthalpy 0.399396 Eh
Thermal correction to Gibbs Free Energy 0.328914 Eh
Sum of electronic and zero-point Energies -867.143782 Eh
Sum of electronic and thermal Energies -867.123840 Eh
Sum of electronic and thermal Enthalpies -867.122896 Eh
Sum of electronic and thermal Free Energies -867.193379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5479 -0.6161 0.5399 0.9856

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1967 -126.4092 -122.4886 -3.6693 -5.2310 2.2116

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