GENERAL INFO

Title: 000293755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO4
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: -858.858366516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9015 4.5213 -3.3185 5.6804

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2930 -117.6781 -103.5320 3.7761 4.2929 -0.8896

JOB |

Energies

Energy Value Units
SCF Done: -858.858285144 Eh
Zero-point correction 0.256068 Eh
Thermal correction to Energy 0.274496 Eh
Thermal correction to Enthalpy 0.275440 Eh
Thermal correction to Gibbs Free Energy 0.206493 Eh
Sum of electronic and zero-point Energies -858.602217 Eh
Sum of electronic and thermal Energies -858.583789 Eh
Sum of electronic and thermal Enthalpies -858.582845 Eh
Sum of electronic and thermal Free Energies -858.651792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2712 -4.0458 3.7800 5.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0290 -117.7125 -103.4040 -4.1013 -3.4047 0.7606

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