GENERAL INFO

Title: 000273401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO6
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: -1162.65352659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9785 4.1505 -1.0706 4.7210

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6329 -119.7177 -162.3354 17.1966 -12.9721 15.2868

JOB |

Energies

Energy Value Units
SCF Done: -1162.65348520 Eh
Zero-point correction 0.313998 Eh
Thermal correction to Energy 0.336373 Eh
Thermal correction to Enthalpy 0.337317 Eh
Thermal correction to Gibbs Free Energy 0.258211 Eh
Sum of electronic and zero-point Energies -1162.339487 Eh
Sum of electronic and thermal Energies -1162.317112 Eh
Sum of electronic and thermal Enthalpies -1162.316168 Eh
Sum of electronic and thermal Free Energies -1162.395274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8218 -4.6229 -0.4887 4.7207

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3657 -152.5627 -147.2773 -6.2508 -1.6123 23.2475

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