GENERAL INFO

Title: 000202729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 3 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: -1235.16998545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2698 -1.0458 1.0602 2.7147

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9732 -157.5592 -150.8283 -10.9233 1.5208 3.5062

JOB |

Energies

Energy Value Units
SCF Done: -1235.16999333 Eh
Zero-point correction 0.340153 Eh
Thermal correction to Energy 0.365133 Eh
Thermal correction to Enthalpy 0.366078 Eh
Thermal correction to Gibbs Free Energy 0.284172 Eh
Sum of electronic and zero-point Energies -1234.829840 Eh
Sum of electronic and thermal Energies -1234.804860 Eh
Sum of electronic and thermal Enthalpies -1234.803916 Eh
Sum of electronic and thermal Free Energies -1234.885821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1643 -1.4614 0.7403 2.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4496 -155.3731 -149.6576 -15.3307 -1.7398 3.2859

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