GENERAL INFO

Title: 000246560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25NO4
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: -1055.23330440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6939 5.2978 -2.7799 6.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9358 -139.2497 -135.2825 1.2340 0.9950 1.2299

JOB |

Energies

Energy Value Units
SCF Done: -1055.23328080 Eh
Zero-point correction 0.399573 Eh
Thermal correction to Energy 0.423421 Eh
Thermal correction to Enthalpy 0.424366 Eh
Thermal correction to Gibbs Free Energy 0.345182 Eh
Sum of electronic and zero-point Energies -1054.833707 Eh
Sum of electronic and thermal Energies -1054.809859 Eh
Sum of electronic and thermal Enthalpies -1054.808915 Eh
Sum of electronic and thermal Free Energies -1054.888099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6736 -5.1862 2.9948 6.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8952 -139.0274 -135.6228 -1.6163 -1.0421 1.6430

Report data Creative Commons License
This HTML file Creative Commons License