GENERAL INFO

Title: 000200408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 3 O 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: -1016.41370909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6059 -0.7452 0.4949 1.8383

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6850 -130.4015 -147.5274 -9.5831 -5.3852 6.1034

JOB |

Energies

Energy Value Units
SCF Done: -1016.41370713 Eh
Zero-point correction 0.433783 Eh
Thermal correction to Energy 0.455867 Eh
Thermal correction to Enthalpy 0.456811 Eh
Thermal correction to Gibbs Free Energy 0.379708 Eh
Sum of electronic and zero-point Energies -1015.979924 Eh
Sum of electronic and thermal Energies -1015.957840 Eh
Sum of electronic and thermal Enthalpies -1015.956896 Eh
Sum of electronic and thermal Free Energies -1016.033999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5985 0.6998 0.5797 1.8388

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1698 -128.6983 -148.8341 -9.5986 3.8026 -3.6056

Report data Creative Commons License
This HTML file Creative Commons License