GENERAL INFO

Title: 000189686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1277.95255735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0770 -1.3198 -2.6194 3.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2570 -154.7091 -155.7404 1.9222 4.9026 -6.0340

JOB |

Energies

Energy Value Units
SCF Done: -1277.95251365 Eh
Zero-point correction 0.356381 Eh
Thermal correction to Energy 0.378321 Eh
Thermal correction to Enthalpy 0.379266 Eh
Thermal correction to Gibbs Free Energy 0.305343 Eh
Sum of electronic and zero-point Energies -1277.596133 Eh
Sum of electronic and thermal Energies -1277.574192 Eh
Sum of electronic and thermal Enthalpies -1277.573248 Eh
Sum of electronic and thermal Free Energies -1277.647171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1338 -1.1456 2.6556 3.5941

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2791 -153.8594 -156.6337 -1.4969 5.3607 5.9724

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