GENERAL INFO

Title: 000242017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO4
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: -896.986769014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4893 0.8653 -0.9042 1.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1843 -100.5561 -110.3095 -3.1760 -2.0137 -9.2418

JOB |

Energies

Energy Value Units
SCF Done: -896.986845364 Eh
Zero-point correction 0.263771 Eh
Thermal correction to Energy 0.282290 Eh
Thermal correction to Enthalpy 0.283234 Eh
Thermal correction to Gibbs Free Energy 0.216523 Eh
Sum of electronic and zero-point Energies -896.723074 Eh
Sum of electronic and thermal Energies -896.704555 Eh
Sum of electronic and thermal Enthalpies -896.703611 Eh
Sum of electronic and thermal Free Energies -896.770322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4146 -1.0632 -0.7092 1.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5325 -97.0368 -113.7011 -2.2630 2.9549 6.2682

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