GENERAL INFO

Title: 000251414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N2O4
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: -1224.69427723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3965 2.1189 -4.0346 5.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1808 -150.0181 -144.9588 1.2562 -17.7415 -14.1598

JOB |

Energies

Energy Value Units
SCF Done: -1224.69424319 Eh
Zero-point correction 0.434455 Eh
Thermal correction to Energy 0.461833 Eh
Thermal correction to Enthalpy 0.462777 Eh
Thermal correction to Gibbs Free Energy 0.371657 Eh
Sum of electronic and zero-point Energies -1224.259788 Eh
Sum of electronic and thermal Energies -1224.232410 Eh
Sum of electronic and thermal Enthalpies -1224.231466 Eh
Sum of electronic and thermal Free Energies -1224.322586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7815 4.0787 1.1648 5.6827

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6681 -135.3623 -162.5342 -16.8332 -12.3417 1.0044

Report data Creative Commons License
This HTML file Creative Commons License