GENERAL INFO

Title: 000037845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25266
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: -1203.07100872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0843 -2.2677 1.4607 5.7556

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7828 -144.0556 -146.4828 15.5410 -5.8038 -11.6628

JOB |

Energies

Energy Value Units
SCF Done: -1203.07105824 Eh
Zero-point correction 0.361367 Eh
Thermal correction to Energy 0.386140 Eh
Thermal correction to Enthalpy 0.387085 Eh
Thermal correction to Gibbs Free Energy 0.304614 Eh
Sum of electronic and zero-point Energies -1202.709692 Eh
Sum of electronic and thermal Energies -1202.684918 Eh
Sum of electronic and thermal Enthalpies -1202.683974 Eh
Sum of electronic and thermal Free Energies -1202.766445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3488 1.8038 1.1248 5.7557

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7079 -135.1847 -150.4542 17.7030 0.3854 10.5425

Report data Creative Commons License
This HTML file Creative Commons License