GENERAL INFO

Title: 000233370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138787
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: -935.017894487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8953 -5.5085 -0.2560 5.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5331 -130.3524 -115.3248 -7.8911 -12.3475 -5.4562

JOB |

Energies

Energy Value Units
SCF Done: -935.017934321 Eh
Zero-point correction 0.273447 Eh
Thermal correction to Energy 0.290361 Eh
Thermal correction to Enthalpy 0.291305 Eh
Thermal correction to Gibbs Free Energy 0.227974 Eh
Sum of electronic and zero-point Energies -934.744487 Eh
Sum of electronic and thermal Energies -934.727573 Eh
Sum of electronic and thermal Enthalpies -934.726629 Eh
Sum of electronic and thermal Free Energies -934.789960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5467 -5.3835 -1.6201 5.8309

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1900 -130.4617 -114.0002 13.8619 -8.6640 -0.9050

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