GENERAL INFO

Title: 000128499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -830.657128125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3568 -0.4111 -0.7759 0.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2298 -115.8310 -121.2212 -0.4192 -4.1563 0.0695

JOB |

Energies

Energy Value Units
SCF Done: -830.657017138 Eh
Zero-point correction 0.391674 Eh
Thermal correction to Energy 0.413681 Eh
Thermal correction to Enthalpy 0.414626 Eh
Thermal correction to Gibbs Free Energy 0.336986 Eh
Sum of electronic and zero-point Energies -830.265343 Eh
Sum of electronic and thermal Energies -830.243336 Eh
Sum of electronic and thermal Enthalpies -830.242392 Eh
Sum of electronic and thermal Free Energies -830.320032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3083 0.5752 0.6873 0.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8213 -116.0408 -120.6271 1.0035 3.5980 -0.9507

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