GENERAL INFO

Title: 000272768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170996
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: -858.974175424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7303 0.9635 1.4857 3.2542

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8515 -115.8024 -99.2935 0.9666 -4.0241 -2.1469

JOB |

Energies

Energy Value Units
SCF Done: -858.974208585 Eh
Zero-point correction 0.258189 Eh
Thermal correction to Energy 0.276114 Eh
Thermal correction to Enthalpy 0.277058 Eh
Thermal correction to Gibbs Free Energy 0.208658 Eh
Sum of electronic and zero-point Energies -858.716020 Eh
Sum of electronic and thermal Energies -858.698095 Eh
Sum of electronic and thermal Enthalpies -858.697150 Eh
Sum of electronic and thermal Free Energies -858.765551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8976 1.3362 0.6421 3.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4055 -115.9218 -97.4197 1.2937 -2.5328 -0.7484

Report data Creative Commons License
This HTML file Creative Commons License