GENERAL INFO

Title: 000236785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO4
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: -895.706274985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2666 0.1442 1.9240 6.5569

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1650 -98.2524 -111.5877 6.1341 -9.7264 -1.2276

JOB |

Energies

Energy Value Units
SCF Done: -895.706234855 Eh
Zero-point correction 0.240692 Eh
Thermal correction to Energy 0.258481 Eh
Thermal correction to Enthalpy 0.259425 Eh
Thermal correction to Gibbs Free Energy 0.188711 Eh
Sum of electronic and zero-point Energies -895.465543 Eh
Sum of electronic and thermal Energies -895.447754 Eh
Sum of electronic and thermal Enthalpies -895.446810 Eh
Sum of electronic and thermal Free Energies -895.517524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2679 1.1885 1.5133 6.5566

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1711 -101.8259 -110.5279 14.2299 6.6149 -1.7493

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