GENERAL INFO

Title: 000066575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39369
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: -831.917633354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4442 0.6493 0.3956 1.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6909 -121.9624 -127.5451 -4.2791 4.4671 2.2032

JOB |

Energies

Energy Value Units
SCF Done: -831.917601676 Eh
Zero-point correction 0.417423 Eh
Thermal correction to Energy 0.439008 Eh
Thermal correction to Enthalpy 0.439952 Eh
Thermal correction to Gibbs Free Energy 0.362820 Eh
Sum of electronic and zero-point Energies -831.500178 Eh
Sum of electronic and thermal Energies -831.478594 Eh
Sum of electronic and thermal Enthalpies -831.477650 Eh
Sum of electronic and thermal Free Energies -831.554781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4275 0.7307 -0.3023 1.6319

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0404 -121.8879 -128.1200 4.3001 4.7118 -1.9115

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