GENERAL INFO

Title: 000232388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139218
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: -858.978789184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6266 -2.3858 0.4384 2.9207

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0066 -104.6047 -97.0651 -3.1639 -2.3210 -7.2450

JOB |

Energies

Energy Value Units
SCF Done: -858.978802006 Eh
Zero-point correction 0.262021 Eh
Thermal correction to Energy 0.278678 Eh
Thermal correction to Enthalpy 0.279622 Eh
Thermal correction to Gibbs Free Energy 0.214421 Eh
Sum of electronic and zero-point Energies -858.716781 Eh
Sum of electronic and thermal Energies -858.700124 Eh
Sum of electronic and thermal Enthalpies -858.699180 Eh
Sum of electronic and thermal Free Energies -858.764381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8788 -1.6284 -1.5329 2.9208

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5262 -92.6755 -109.8356 0.5079 -0.9053 -0.7858

Report data Creative Commons License
This HTML file Creative Commons License