GENERAL INFO

Title: 000288132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184383
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: -935.061763733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5276 3.7844 0.8142 3.9068

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6342 -96.5147 -118.1284 -4.2656 -6.1379 3.9352

JOB |

Energies

Energy Value Units
SCF Done: -935.061769267 Eh
Zero-point correction 0.271183 Eh
Thermal correction to Energy 0.289678 Eh
Thermal correction to Enthalpy 0.290622 Eh
Thermal correction to Gibbs Free Energy 0.223626 Eh
Sum of electronic and zero-point Energies -934.790586 Eh
Sum of electronic and thermal Energies -934.772091 Eh
Sum of electronic and thermal Enthalpies -934.771147 Eh
Sum of electronic and thermal Free Energies -934.838143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6025 -3.8166 -0.5796 3.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2380 -96.5295 -118.7123 4.9531 5.7739 2.4773

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