GENERAL INFO

Title: 000249094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO5
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: -1087.52416823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3539 1.9156 0.2493 3.0451

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5569 -126.1597 -138.0518 5.2622 2.8975 0.9934

JOB |

Energies

Energy Value Units
SCF Done: -1087.52415996 Eh
Zero-point correction 0.309265 Eh
Thermal correction to Energy 0.331047 Eh
Thermal correction to Enthalpy 0.331991 Eh
Thermal correction to Gibbs Free Energy 0.256648 Eh
Sum of electronic and zero-point Energies -1087.214895 Eh
Sum of electronic and thermal Energies -1087.193113 Eh
Sum of electronic and thermal Enthalpies -1087.192169 Eh
Sum of electronic and thermal Free Energies -1087.267512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6317 1.5063 0.2802 3.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3416 -126.8932 -137.9998 0.4582 -1.4929 1.5781

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