GENERAL INFO

Title: 000044258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28937
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: -1239.99048525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3365 1.1750 3.4429 3.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0753 -147.6425 -128.6617 8.3480 21.8986 -2.8457

JOB |

Energies

Energy Value Units
SCF Done: -1239.99041243 Eh
Zero-point correction 0.345116 Eh
Thermal correction to Energy 0.370493 Eh
Thermal correction to Enthalpy 0.371438 Eh
Thermal correction to Gibbs Free Energy 0.283700 Eh
Sum of electronic and zero-point Energies -1239.645296 Eh
Sum of electronic and thermal Energies -1239.619919 Eh
Sum of electronic and thermal Enthalpies -1239.618975 Eh
Sum of electronic and thermal Free Energies -1239.706713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4707 -3.8037 -0.5754 3.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0195 -144.8795 -140.6370 -19.1016 -5.9929 9.1217

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