GENERAL INFO

Title: 000130195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -1201.88884125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1124 -1.6435 1.9529 3.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4005 -142.9845 -140.3222 -5.1095 1.2168 -6.5186

JOB |

Energies

Energy Value Units
SCF Done: -1201.88883279 Eh
Zero-point correction 0.341128 Eh
Thermal correction to Energy 0.363854 Eh
Thermal correction to Enthalpy 0.364798 Eh
Thermal correction to Gibbs Free Energy 0.286302 Eh
Sum of electronic and zero-point Energies -1201.547705 Eh
Sum of electronic and thermal Energies -1201.524979 Eh
Sum of electronic and thermal Enthalpies -1201.524034 Eh
Sum of electronic and thermal Free Energies -1201.602531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3455 1.1035 -2.0641 3.3136

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8262 -140.9471 -141.2429 0.9010 -0.7148 -6.2835

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