GENERAL INFO

Title: 000283296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180336
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: -935.058825611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2538 -1.3613 3.3515 4.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0772 -114.0995 -100.2991 3.8340 0.3329 2.0085

JOB |

Energies

Energy Value Units
SCF Done: -935.058830486 Eh
Zero-point correction 0.269371 Eh
Thermal correction to Energy 0.289126 Eh
Thermal correction to Enthalpy 0.290070 Eh
Thermal correction to Gibbs Free Energy 0.219087 Eh
Sum of electronic and zero-point Energies -934.789460 Eh
Sum of electronic and thermal Energies -934.769705 Eh
Sum of electronic and thermal Enthalpies -934.768760 Eh
Sum of electronic and thermal Free Energies -934.839744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9906 -2.9179 2.3857 4.2624

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4785 -101.3307 -113.6222 1.0431 3.0529 -3.8086

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