GENERAL INFO

Title: 000284008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177837
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: -897.028683481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9407 6.7191 -1.4505 8.4653

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8407 -122.5878 -108.9982 -14.4552 7.9382 0.7623

JOB |

Energies

Energy Value Units
SCF Done: -897.028669365 Eh
Zero-point correction 0.266015 Eh
Thermal correction to Energy 0.284021 Eh
Thermal correction to Enthalpy 0.284965 Eh
Thermal correction to Gibbs Free Energy 0.218035 Eh
Sum of electronic and zero-point Energies -896.762654 Eh
Sum of electronic and thermal Energies -896.744648 Eh
Sum of electronic and thermal Enthalpies -896.743704 Eh
Sum of electronic and thermal Free Energies -896.810635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2231 -6.4893 -1.5060 8.4652

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7043 -119.0743 -111.8447 18.8444 4.0716 -5.1763

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