GENERAL INFO

Title: 000298036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188720
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: -935.061237587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5981 -1.6522 0.1007 3.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2377 -96.2641 -119.9007 1.5358 0.0600 5.1890

JOB |

Energies

Energy Value Units
SCF Done: -935.061202260 Eh
Zero-point correction 0.270756 Eh
Thermal correction to Energy 0.289710 Eh
Thermal correction to Enthalpy 0.290654 Eh
Thermal correction to Gibbs Free Energy 0.222816 Eh
Sum of electronic and zero-point Energies -934.790446 Eh
Sum of electronic and thermal Energies -934.771492 Eh
Sum of electronic and thermal Enthalpies -934.770548 Eh
Sum of electronic and thermal Free Energies -934.838386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9032 0.4362 0.5139 3.9610

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1668 -97.3179 -118.8855 -2.5110 -0.2158 -6.8238

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