GENERAL INFO

Title: 000027382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -861.273320677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7672 1.2990 -0.4072 3.0840

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1504 -104.9512 -111.1564 -13.3613 -13.4557 -2.1638

JOB |

Energies

Energy Value Units
SCF Done: -861.273311386 Eh
Zero-point correction 0.301640 Eh
Thermal correction to Energy 0.321790 Eh
Thermal correction to Enthalpy 0.322734 Eh
Thermal correction to Gibbs Free Energy 0.250173 Eh
Sum of electronic and zero-point Energies -860.971671 Eh
Sum of electronic and thermal Energies -860.951521 Eh
Sum of electronic and thermal Enthalpies -860.950577 Eh
Sum of electronic and thermal Free Energies -861.023139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8058 1.0446 0.7425 3.0847

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6427 -107.2974 -109.6572 17.3454 -6.7348 4.2779

Report data Creative Commons License
This HTML file Creative Commons License