GENERAL INFO

Title: 000226564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO4
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: -1012.39342552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3089 0.8126 2.4355 2.8819

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5574 -119.4432 -126.8162 5.9645 0.0016 -4.3908

JOB |

Energies

Energy Value Units
SCF Done: -1012.39332889 Eh
Zero-point correction 0.304805 Eh
Thermal correction to Energy 0.323509 Eh
Thermal correction to Enthalpy 0.324453 Eh
Thermal correction to Gibbs Free Energy 0.256124 Eh
Sum of electronic and zero-point Energies -1012.088524 Eh
Sum of electronic and thermal Energies -1012.069820 Eh
Sum of electronic and thermal Enthalpies -1012.068875 Eh
Sum of electronic and thermal Free Energies -1012.137205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3919 -0.1805 -2.5167 2.8816

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5338 -117.6886 -128.4033 -5.5997 -1.2211 -2.3921

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