GENERAL INFO

Title: 000293288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190675
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: -935.074750234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3016 2.2034 1.2309 3.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8171 -101.8346 -122.7238 3.6252 -1.5768 2.3832

JOB |

Energies

Energy Value Units
SCF Done: -935.074729567 Eh
Zero-point correction 0.272749 Eh
Thermal correction to Energy 0.290517 Eh
Thermal correction to Enthalpy 0.291462 Eh
Thermal correction to Gibbs Free Energy 0.224972 Eh
Sum of electronic and zero-point Energies -934.801981 Eh
Sum of electronic and thermal Energies -934.784212 Eh
Sum of electronic and thermal Enthalpies -934.783268 Eh
Sum of electronic and thermal Free Energies -934.849758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1896 -2.1486 1.5018 3.4156

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9460 -102.4082 -122.0644 3.7053 0.9740 -4.4990

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