GENERAL INFO

Title: 000117942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108681
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: -831.923922855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3290 -0.8235 -0.4612 0.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9894 -124.5573 -129.1448 -2.7517 -2.1435 7.5254

JOB |

Energies

Energy Value Units
SCF Done: -831.923862386 Eh
Zero-point correction 0.415725 Eh
Thermal correction to Energy 0.437140 Eh
Thermal correction to Enthalpy 0.438084 Eh
Thermal correction to Gibbs Free Energy 0.365494 Eh
Sum of electronic and zero-point Energies -831.508138 Eh
Sum of electronic and thermal Energies -831.486723 Eh
Sum of electronic and thermal Enthalpies -831.485779 Eh
Sum of electronic and thermal Free Energies -831.558368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3173 -0.8616 -0.3957 0.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0949 -123.7008 -129.9217 -2.7152 -2.5319 7.2319

Report data Creative Commons License
This HTML file Creative Commons License