GENERAL INFO

Title: 000151380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 2 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: -1336.68012544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5781 1.5755 -1.4559 4.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4911 -165.4189 -178.0570 -6.5954 -3.2443 -1.7450

JOB |

Energies

Energy Value Units
SCF Done: -1336.68018475 Eh
Zero-point correction 0.420632 Eh
Thermal correction to Energy 0.448870 Eh
Thermal correction to Enthalpy 0.449814 Eh
Thermal correction to Gibbs Free Energy 0.357180 Eh
Sum of electronic and zero-point Energies -1336.259552 Eh
Sum of electronic and thermal Energies -1336.231315 Eh
Sum of electronic and thermal Enthalpies -1336.230371 Eh
Sum of electronic and thermal Free Energies -1336.323005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7462 1.2910 -1.3036 4.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8427 -164.7613 -178.2509 -7.7966 -1.2783 -2.3913

Report data Creative Commons License
This HTML file Creative Commons License