GENERAL INFO

Title: 000228390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23NO4
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: -1054.00291633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8193 1.2188 1.7186 2.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9288 -123.5483 -142.5669 9.7898 8.6506 -4.3469

JOB |

Energies

Energy Value Units
SCF Done: -1054.00291004 Eh
Zero-point correction 0.373890 Eh
Thermal correction to Energy 0.398739 Eh
Thermal correction to Enthalpy 0.399683 Eh
Thermal correction to Gibbs Free Energy 0.320287 Eh
Sum of electronic and zero-point Energies -1053.629020 Eh
Sum of electronic and thermal Energies -1053.604171 Eh
Sum of electronic and thermal Enthalpies -1053.603227 Eh
Sum of electronic and thermal Free Energies -1053.682623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8164 -1.0829 1.8101 2.7836

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7425 -123.0159 -143.0587 8.9945 -9.2908 2.7694

Report data Creative Commons License
This HTML file Creative Commons License