GENERAL INFO

Title: 000162934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 O 7
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: -1277.00222729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7601 -2.8565 -1.9974 3.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6922 -135.3343 -146.6025 5.6462 -2.7855 6.4355

JOB |

Energies

Energy Value Units
SCF Done: -1277.00213568 Eh
Zero-point correction 0.341606 Eh
Thermal correction to Energy 0.368385 Eh
Thermal correction to Enthalpy 0.369329 Eh
Thermal correction to Gibbs Free Energy 0.282289 Eh
Sum of electronic and zero-point Energies -1276.660529 Eh
Sum of electronic and thermal Energies -1276.633750 Eh
Sum of electronic and thermal Enthalpies -1276.632806 Eh
Sum of electronic and thermal Free Energies -1276.719846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4134 3.1304 1.6595 3.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9645 -132.6017 -149.0298 -3.0643 4.4543 4.4901

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