GENERAL INFO

Title: 000128980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1315.06641294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9312 1.8099 1.9542 5.6046

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2202 -139.6706 -162.3819 11.3899 0.8485 2.0271

JOB |

Energies

Energy Value Units
SCF Done: -1315.06643232 Eh
Zero-point correction 0.352034 Eh
Thermal correction to Energy 0.375833 Eh
Thermal correction to Enthalpy 0.376777 Eh
Thermal correction to Gibbs Free Energy 0.298170 Eh
Sum of electronic and zero-point Energies -1314.714399 Eh
Sum of electronic and thermal Energies -1314.690599 Eh
Sum of electronic and thermal Enthalpies -1314.689655 Eh
Sum of electronic and thermal Free Energies -1314.768263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9737 1.9543 1.6898 5.6046

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5493 -139.4811 -162.8235 10.9373 -1.6356 0.0182

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