GENERAL INFO

Title: 000161441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 O 5
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: -1126.66481371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3491 5.8364 0.2502 6.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1314 -131.8136 -147.3468 -0.0798 11.0696 0.8284

JOB |

Energies

Energy Value Units
SCF Done: -1126.66486959 Eh
Zero-point correction 0.333912 Eh
Thermal correction to Energy 0.357337 Eh
Thermal correction to Enthalpy 0.358281 Eh
Thermal correction to Gibbs Free Energy 0.279616 Eh
Sum of electronic and zero-point Energies -1126.330958 Eh
Sum of electronic and thermal Energies -1126.307533 Eh
Sum of electronic and thermal Enthalpies -1126.306589 Eh
Sum of electronic and thermal Free Energies -1126.385253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1370 5.8670 -0.8153 6.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7800 -131.8430 -145.4826 4.3831 13.4989 -2.3629

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