GENERAL INFO

Title: 000049698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 1 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: -1206.18996827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0992 -5.2081 -2.9954 6.1078

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9580 -164.8172 -156.6453 -2.7116 8.2047 0.7569

JOB |

Energies

Energy Value Units
SCF Done: -1206.18988708 Eh
Zero-point correction 0.401637 Eh
Thermal correction to Energy 0.426142 Eh
Thermal correction to Enthalpy 0.427087 Eh
Thermal correction to Gibbs Free Energy 0.344764 Eh
Sum of electronic and zero-point Energies -1205.788250 Eh
Sum of electronic and thermal Energies -1205.763745 Eh
Sum of electronic and thermal Enthalpies -1205.762800 Eh
Sum of electronic and thermal Free Energies -1205.845123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8300 5.5552 2.3997 6.1080

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4029 -164.5677 -156.7681 1.8552 -8.1722 1.8646

Report data Creative Commons License
This HTML file Creative Commons License