GENERAL INFO

Title: 000234425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135936
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: -1087.52274154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7662 -4.5349 0.7062 4.9177

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9904 -141.8139 -136.7128 8.2074 18.4384 2.4539

JOB |

Energies

Energy Value Units
SCF Done: -1087.52273305 Eh
Zero-point correction 0.305893 Eh
Thermal correction to Energy 0.328807 Eh
Thermal correction to Enthalpy 0.329751 Eh
Thermal correction to Gibbs Free Energy 0.250386 Eh
Sum of electronic and zero-point Energies -1087.216840 Eh
Sum of electronic and thermal Energies -1087.193926 Eh
Sum of electronic and thermal Enthalpies -1087.192982 Eh
Sum of electronic and thermal Free Energies -1087.272347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4007 4.4582 2.0374 4.9181

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6640 -144.7617 -133.3928 1.9046 -21.8547 -1.3025

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