GENERAL INFO

Title: 000193179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116167
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: -868.733958666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8575 -0.4854 0.9414 1.3628

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6544 -131.4028 -126.0480 0.2472 4.2214 0.5044

JOB |

Energies

Energy Value Units
SCF Done: -868.733954133 Eh
Zero-point correction 0.402442 Eh
Thermal correction to Energy 0.422379 Eh
Thermal correction to Enthalpy 0.423324 Eh
Thermal correction to Gibbs Free Energy 0.353402 Eh
Sum of electronic and zero-point Energies -868.331512 Eh
Sum of electronic and thermal Energies -868.311575 Eh
Sum of electronic and thermal Enthalpies -868.310630 Eh
Sum of electronic and thermal Free Energies -868.380552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8757 -0.4905 0.9220 1.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4340 -131.2875 -125.7077 0.8942 4.5964 1.0106

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