GENERAL INFO

Title: 000150794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 3 O 5
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: -1353.57092998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6796 0.0137 1.7746 1.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6142 -182.4719 -163.2269 -2.5365 -7.7745 -4.2799

JOB |

Energies

Energy Value Units
SCF Done: -1353.57087758 Eh
Zero-point correction 0.432343 Eh
Thermal correction to Energy 0.457461 Eh
Thermal correction to Enthalpy 0.458405 Eh
Thermal correction to Gibbs Free Energy 0.379197 Eh
Sum of electronic and zero-point Energies -1353.138534 Eh
Sum of electronic and thermal Energies -1353.113417 Eh
Sum of electronic and thermal Enthalpies -1353.112472 Eh
Sum of electronic and thermal Free Energies -1353.191680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6364 0.0372 1.7904 1.9005

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0784 -182.5771 -163.9301 -0.7014 -7.5352 -5.1595

Report data Creative Commons License
This HTML file Creative Commons License