GENERAL INFO

Title: 000293841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185519
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: -934.961326752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0860 -3.4180 -3.0109 6.1192

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3058 -107.3860 -115.8057 -10.5503 -21.8238 -0.4611

JOB |

Energies

Energy Value Units
SCF Done: -934.961342532 Eh
Zero-point correction 0.271657 Eh
Thermal correction to Energy 0.289452 Eh
Thermal correction to Enthalpy 0.290396 Eh
Thermal correction to Gibbs Free Energy 0.222337 Eh
Sum of electronic and zero-point Energies -934.689686 Eh
Sum of electronic and thermal Energies -934.671891 Eh
Sum of electronic and thermal Enthalpies -934.670947 Eh
Sum of electronic and thermal Free Energies -934.739006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8823 4.5239 1.3798 6.1190

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8264 -114.0728 -107.7162 19.1871 11.2023 -0.0175

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