GENERAL INFO

Title: 000283365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO5
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: -1008.92799143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4793 2.4374 0.9318 5.1840

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5801 -120.3732 -117.7968 -11.5541 -6.8625 -0.5802

JOB |

Energies

Energy Value Units
SCF Done: -1008.92802687 Eh
Zero-point correction 0.253000 Eh
Thermal correction to Energy 0.271403 Eh
Thermal correction to Enthalpy 0.272347 Eh
Thermal correction to Gibbs Free Energy 0.202049 Eh
Sum of electronic and zero-point Energies -1008.675026 Eh
Sum of electronic and thermal Energies -1008.656624 Eh
Sum of electronic and thermal Enthalpies -1008.655680 Eh
Sum of electronic and thermal Free Energies -1008.725977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5313 2.4613 -0.5319 5.1840

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8237 -120.3476 -117.0292 11.7038 -4.0965 -0.5050

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