GENERAL INFO

Title: 000167736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 1 O 4
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: -1089.62532655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5559 -0.0263 -2.7715 3.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4218 -133.4704 -140.7547 -9.0072 -10.8116 1.8248

JOB |

Energies

Energy Value Units
SCF Done: -1089.62522796 Eh
Zero-point correction 0.337014 Eh
Thermal correction to Energy 0.359875 Eh
Thermal correction to Enthalpy 0.360820 Eh
Thermal correction to Gibbs Free Energy 0.281297 Eh
Sum of electronic and zero-point Energies -1089.288214 Eh
Sum of electronic and thermal Energies -1089.265353 Eh
Sum of electronic and thermal Enthalpies -1089.264408 Eh
Sum of electronic and thermal Free Energies -1089.343931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5962 -0.3729 -2.7230 3.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2608 -134.6396 -139.2578 -5.9917 12.5225 -2.3663

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