GENERAL INFO

Title: 000111208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 1 O 4
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: -858.976801517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3382 3.0985 0.1115 3.1189

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6548 -104.0873 -103.0894 2.5552 -0.2685 4.4619

JOB |

Energies

Energy Value Units
SCF Done: -858.976795326 Eh
Zero-point correction 0.261474 Eh
Thermal correction to Energy 0.277468 Eh
Thermal correction to Enthalpy 0.278412 Eh
Thermal correction to Gibbs Free Energy 0.214976 Eh
Sum of electronic and zero-point Energies -858.715321 Eh
Sum of electronic and thermal Energies -858.699327 Eh
Sum of electronic and thermal Enthalpies -858.698383 Eh
Sum of electronic and thermal Free Energies -858.761820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3220 3.0980 -0.1632 3.1189

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7677 -104.2499 -102.9447 -2.2638 -0.2961 -4.3861

Report data Creative Commons License
This HTML file Creative Commons License