GENERAL INFO

Title: 000292154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25N3O3
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: -1203.51385201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2561 -2.1380 -2.6090 3.3828

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1764 -167.1888 -158.6817 -13.3055 2.5826 -7.2745

JOB |

Energies

Energy Value Units
SCF Done: -1203.51389587 Eh
Zero-point correction 0.423228 Eh
Thermal correction to Energy 0.448852 Eh
Thermal correction to Enthalpy 0.449796 Eh
Thermal correction to Gibbs Free Energy 0.367344 Eh
Sum of electronic and zero-point Energies -1203.090668 Eh
Sum of electronic and thermal Energies -1203.065044 Eh
Sum of electronic and thermal Enthalpies -1203.064099 Eh
Sum of electronic and thermal Free Energies -1203.146552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7667 2.0518 -2.5769 3.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5541 -161.3879 -158.5902 -16.2301 -0.8189 6.5175

Report data Creative Commons License
This HTML file Creative Commons License