GENERAL INFO

Title: 000272518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO4
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: -935.070046371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0524 4.7582 4.5245 10.3900

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1671 -115.2149 -125.4588 -17.4849 -13.1922 -13.8843

JOB |

Energies

Energy Value Units
SCF Done: -935.070043262 Eh
Zero-point correction 0.271993 Eh
Thermal correction to Energy 0.290666 Eh
Thermal correction to Enthalpy 0.291610 Eh
Thermal correction to Gibbs Free Energy 0.221977 Eh
Sum of electronic and zero-point Energies -934.798050 Eh
Sum of electronic and thermal Energies -934.779377 Eh
Sum of electronic and thermal Enthalpies -934.778433 Eh
Sum of electronic and thermal Free Energies -934.848066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5867 5.2849 -2.5116 10.3908

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3672 -118.3237 -116.8000 22.7493 -11.0667 9.6343

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