GENERAL INFO

Title: 000003678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -831.904909666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1053 1.6875 -0.9008 1.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8281 -118.7833 -128.2379 -2.9511 1.6839 2.8299

JOB |

Energies

Energy Value Units
SCF Done: -831.904898888 Eh
Zero-point correction 0.417599 Eh
Thermal correction to Energy 0.438890 Eh
Thermal correction to Enthalpy 0.439834 Eh
Thermal correction to Gibbs Free Energy 0.361275 Eh
Sum of electronic and zero-point Energies -831.487299 Eh
Sum of electronic and thermal Energies -831.466009 Eh
Sum of electronic and thermal Enthalpies -831.465065 Eh
Sum of electronic and thermal Free Energies -831.543624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0049 1.7768 -0.7163 1.9157

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3838 -120.4878 -127.3523 -3.7967 1.2279 3.6819

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