GENERAL INFO

Title: 000104297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1239.98721974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0326 4.2313 -1.9947 6.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6887 -151.7637 -146.9602 -0.8407 11.9141 -0.5793

JOB |

Energies

Energy Value Units
SCF Done: -1239.98714221 Eh
Zero-point correction 0.344807 Eh
Thermal correction to Energy 0.370341 Eh
Thermal correction to Enthalpy 0.371285 Eh
Thermal correction to Gibbs Free Energy 0.286108 Eh
Sum of electronic and zero-point Energies -1239.642335 Eh
Sum of electronic and thermal Energies -1239.616801 Eh
Sum of electronic and thermal Enthalpies -1239.615857 Eh
Sum of electronic and thermal Free Energies -1239.701034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3323 2.6809 3.4049 6.8713

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4888 -151.1649 -148.2359 2.1835 12.0266 0.1277

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