GENERAL INFO

Title: 000047604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31321
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: -1240.00642786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7374 -1.3040 1.4655 2.6205

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1749 -135.2178 -150.9953 4.3715 -0.2486 10.1908

JOB |

Energies

Energy Value Units
SCF Done: -1240.00643855 Eh
Zero-point correction 0.347821 Eh
Thermal correction to Energy 0.372227 Eh
Thermal correction to Enthalpy 0.373171 Eh
Thermal correction to Gibbs Free Energy 0.287932 Eh
Sum of electronic and zero-point Energies -1239.658617 Eh
Sum of electronic and thermal Energies -1239.634212 Eh
Sum of electronic and thermal Enthalpies -1239.633268 Eh
Sum of electronic and thermal Free Energies -1239.718507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1244 0.6374 -1.3971 2.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8667 -142.4897 -148.6800 -6.2176 -4.6601 10.3469

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