GENERAL INFO

Title: 000147124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 3 O 4
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: -1318.04442236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0820 -3.7800 0.0521 4.8774

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9071 -161.9751 -178.4530 -1.7488 3.7337 -6.7862

JOB |

Energies

Energy Value Units
SCF Done: -1318.04433082 Eh
Zero-point correction 0.456143 Eh
Thermal correction to Energy 0.483871 Eh
Thermal correction to Enthalpy 0.484816 Eh
Thermal correction to Gibbs Free Energy 0.392257 Eh
Sum of electronic and zero-point Energies -1317.588188 Eh
Sum of electronic and thermal Energies -1317.560459 Eh
Sum of electronic and thermal Enthalpies -1317.559515 Eh
Sum of electronic and thermal Free Energies -1317.652074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9575 4.5042 -1.6067 4.8771

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3549 -162.4160 -172.8859 -8.4729 -3.8696 -10.6911

Report data Creative Commons License
This HTML file Creative Commons License