GENERAL INFO

Title: 000100249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 1 O 4
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: -1089.62513964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6722 -2.0996 1.8374 10.0666

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4921 -136.4988 -130.3497 2.7460 1.0671 -4.5220

JOB |

Energies

Energy Value Units
SCF Done: -1089.62509215 Eh
Zero-point correction 0.337610 Eh
Thermal correction to Energy 0.359761 Eh
Thermal correction to Enthalpy 0.360705 Eh
Thermal correction to Gibbs Free Energy 0.283201 Eh
Sum of electronic and zero-point Energies -1089.287482 Eh
Sum of electronic and thermal Energies -1089.265331 Eh
Sum of electronic and thermal Enthalpies -1089.264387 Eh
Sum of electronic and thermal Free Energies -1089.341891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0359 0.7461 -0.2470 10.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2028 -129.9542 -137.7384 -6.3937 -3.1725 2.7045

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