GENERAL INFO

Title: 000260534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H30N2O5
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: -1378.24665307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5974 2.3005 2.9202 4.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0865 -182.5912 -174.7047 -24.8571 3.2612 -19.5393

JOB |

Energies

Energy Value Units
SCF Done: -1378.24663241 Eh
Zero-point correction 0.494400 Eh
Thermal correction to Energy 0.522673 Eh
Thermal correction to Enthalpy 0.523617 Eh
Thermal correction to Gibbs Free Energy 0.437718 Eh
Sum of electronic and zero-point Energies -1377.752232 Eh
Sum of electronic and thermal Energies -1377.723960 Eh
Sum of electronic and thermal Enthalpies -1377.723015 Eh
Sum of electronic and thermal Free Energies -1377.808914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2375 -1.1495 3.1689 4.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8846 -159.4372 -180.2128 -23.1632 6.8708 17.2142

Report data Creative Commons License
This HTML file Creative Commons License