GENERAL INFO

Title: 000183328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 1 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: -1282.48729393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5843 -1.4704 -1.6300 2.2716

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8742 -153.0096 -163.8416 0.4839 -5.4888 1.1368

JOB |

Energies

Energy Value Units
SCF Done: -1282.48732939 Eh
Zero-point correction 0.425513 Eh
Thermal correction to Energy 0.453352 Eh
Thermal correction to Enthalpy 0.454296 Eh
Thermal correction to Gibbs Free Energy 0.366423 Eh
Sum of electronic and zero-point Energies -1282.061817 Eh
Sum of electronic and thermal Energies -1282.033978 Eh
Sum of electronic and thermal Enthalpies -1282.033033 Eh
Sum of electronic and thermal Free Energies -1282.120907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5385 1.4579 1.6563 2.2713

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0401 -153.2681 -163.9345 -0.5819 5.1880 1.3071

Report data Creative Commons License
This HTML file Creative Commons License