GENERAL INFO

Title: 000156200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 O 6
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: -1203.06654787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3506 -0.9677 -1.0392 1.9597

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2159 -152.6220 -142.3110 3.2687 16.5166 4.7068

JOB |

Energies

Energy Value Units
SCF Done: -1203.06643326 Eh
Zero-point correction 0.362197 Eh
Thermal correction to Energy 0.386335 Eh
Thermal correction to Enthalpy 0.387279 Eh
Thermal correction to Gibbs Free Energy 0.306661 Eh
Sum of electronic and zero-point Energies -1202.704236 Eh
Sum of electronic and thermal Energies -1202.680098 Eh
Sum of electronic and thermal Enthalpies -1202.679154 Eh
Sum of electronic and thermal Free Energies -1202.759772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1151 1.2885 -0.9694 1.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6039 -153.2888 -143.3720 1.7508 -16.8217 -2.1734

Report data Creative Commons License
This HTML file Creative Commons License