GENERAL INFO

Title: 000029842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -860.170124075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5687 2.1311 2.8290 3.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4294 -108.8499 -108.7456 -12.3284 -15.4180 -0.9503

JOB |

Energies

Energy Value Units
SCF Done: -860.170072954 Eh
Zero-point correction 0.280718 Eh
Thermal correction to Energy 0.299944 Eh
Thermal correction to Enthalpy 0.300888 Eh
Thermal correction to Gibbs Free Energy 0.229566 Eh
Sum of electronic and zero-point Energies -859.889355 Eh
Sum of electronic and thermal Energies -859.870129 Eh
Sum of electronic and thermal Enthalpies -859.869185 Eh
Sum of electronic and thermal Free Energies -859.940507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6196 3.5328 -0.0527 3.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1815 -109.4477 -107.8942 20.7714 -0.4238 -0.3089

Report data Creative Commons License
This HTML file Creative Commons License