GENERAL INFO

Title: 000193909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 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: -1275.87624343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9993 0.9505 7.6208 7.7446

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8305 -154.8391 -142.8607 -12.0665 2.2170 -8.4213

JOB |

Energies

Energy Value Units
SCF Done: -1275.87624679 Eh
Zero-point correction 0.320677 Eh
Thermal correction to Energy 0.345906 Eh
Thermal correction to Enthalpy 0.346850 Eh
Thermal correction to Gibbs Free Energy 0.261908 Eh
Sum of electronic and zero-point Energies -1275.555570 Eh
Sum of electronic and thermal Energies -1275.530341 Eh
Sum of electronic and thermal Enthalpies -1275.529396 Eh
Sum of electronic and thermal Free Energies -1275.614339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2346 1.2187 7.6445 7.7446

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6954 -155.4700 -141.8951 -11.0347 6.4755 -9.2368

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