GENERAL INFO

Title: 000049397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33321
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: -868.786395967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2698 0.6504 -1.1978 1.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1400 -123.6712 -131.6584 -2.5812 -5.3656 3.9453

JOB |

Energies

Energy Value Units
SCF Done: -868.786322350 Eh
Zero-point correction 0.406562 Eh
Thermal correction to Energy 0.425246 Eh
Thermal correction to Enthalpy 0.426190 Eh
Thermal correction to Gibbs Free Energy 0.358066 Eh
Sum of electronic and zero-point Energies -868.379761 Eh
Sum of electronic and thermal Energies -868.361076 Eh
Sum of electronic and thermal Enthalpies -868.360132 Eh
Sum of electronic and thermal Free Energies -868.428256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3220 -0.4180 1.2448 1.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6862 -123.9669 -132.2697 2.8559 5.7269 2.8041

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