GENERAL INFO

Title: 000004574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 1 O 5
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: -1087.51737482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3863 -1.6974 -0.3540 2.2200

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5845 -130.6298 -129.0831 14.3911 8.3358 7.7539

JOB |

Energies

Energy Value Units
SCF Done: -1087.51735605 Eh
Zero-point correction 0.308346 Eh
Thermal correction to Energy 0.329606 Eh
Thermal correction to Enthalpy 0.330550 Eh
Thermal correction to Gibbs Free Energy 0.252249 Eh
Sum of electronic and zero-point Energies -1087.209010 Eh
Sum of electronic and thermal Energies -1087.187751 Eh
Sum of electronic and thermal Enthalpies -1087.186806 Eh
Sum of electronic and thermal Free Energies -1087.265107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3545 -1.6797 0.5197 2.2195

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0549 -123.8416 -135.7872 15.9899 1.5249 5.6410

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