GENERAL INFO

Title: 000071450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1163.61023370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1262 -5.6399 -0.2674 5.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6326 -144.9951 -145.5836 -21.0477 -3.8140 0.0879

JOB |

Energies

Energy Value Units
SCF Done: -1163.61024888 Eh
Zero-point correction 0.323778 Eh
Thermal correction to Energy 0.343786 Eh
Thermal correction to Enthalpy 0.344730 Eh
Thermal correction to Gibbs Free Energy 0.275148 Eh
Sum of electronic and zero-point Energies -1163.286471 Eh
Sum of electronic and thermal Energies -1163.266463 Eh
Sum of electronic and thermal Enthalpies -1163.265518 Eh
Sum of electronic and thermal Free Energies -1163.335101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0962 -5.6448 0.1629 5.6479

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7025 -144.3315 -145.6761 -21.2468 -0.7558 -1.2449

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