GENERAL INFO

Title: 000195552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118594
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: -1315.06379779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2697 1.9709 2.9832 3.7943

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6834 -148.3082 -165.4339 -2.2868 1.6431 9.9126

JOB |

Energies

Energy Value Units
SCF Done: -1315.06378145 Eh
Zero-point correction 0.347141 Eh
Thermal correction to Energy 0.373758 Eh
Thermal correction to Enthalpy 0.374702 Eh
Thermal correction to Gibbs Free Energy 0.289847 Eh
Sum of electronic and zero-point Energies -1314.716641 Eh
Sum of electronic and thermal Energies -1314.690023 Eh
Sum of electronic and thermal Enthalpies -1314.689079 Eh
Sum of electronic and thermal Free Energies -1314.773935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7959 -1.8301 -3.2277 3.7948

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3400 -149.4245 -162.5552 4.5347 -0.3403 11.6396

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