GENERAL INFO

Title: 000121923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 O 8
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: -1353.41124988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4788 9.9050 2.1082 10.4258

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6302 -167.3682 -163.3255 -18.7345 -12.9367 -9.2327

JOB |

Energies

Energy Value Units
SCF Done: -1353.41121067 Eh
Zero-point correction 0.372091 Eh
Thermal correction to Energy 0.398006 Eh
Thermal correction to Enthalpy 0.398950 Eh
Thermal correction to Gibbs Free Energy 0.314566 Eh
Sum of electronic and zero-point Energies -1353.039120 Eh
Sum of electronic and thermal Energies -1353.013205 Eh
Sum of electronic and thermal Enthalpies -1353.012261 Eh
Sum of electronic and thermal Free Energies -1353.096644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1501 -9.7246 -3.0832 10.4258

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6941 -164.2771 -162.3397 19.9463 15.5541 -6.0906

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