GENERAL INFO

Title: 000094456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 1 O 7
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: -1315.06377874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0108 -0.7989 0.4655 3.1496

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5536 -136.5548 -163.5550 -0.4200 7.5549 3.3705

JOB |

Energies

Energy Value Units
SCF Done: -1315.06370700 Eh
Zero-point correction 0.351620 Eh
Thermal correction to Energy 0.375958 Eh
Thermal correction to Enthalpy 0.376902 Eh
Thermal correction to Gibbs Free Energy 0.294876 Eh
Sum of electronic and zero-point Energies -1314.712087 Eh
Sum of electronic and thermal Energies -1314.687749 Eh
Sum of electronic and thermal Enthalpies -1314.686805 Eh
Sum of electronic and thermal Free Energies -1314.768831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0405 0.6107 0.5537 3.1503

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0163 -136.2327 -163.9520 1.9281 -7.3278 0.2338

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