GENERAL INFO

Title: 000037068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23397
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: -861.276974773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7682 2.5770 2.5217 5.2153

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8890 -104.2955 -110.1338 -0.1538 0.4102 -1.9957

JOB |

Energies

Energy Value Units
SCF Done: -861.276928607 Eh
Zero-point correction 0.301185 Eh
Thermal correction to Energy 0.320384 Eh
Thermal correction to Enthalpy 0.321328 Eh
Thermal correction to Gibbs Free Energy 0.250648 Eh
Sum of electronic and zero-point Energies -860.975744 Eh
Sum of electronic and thermal Energies -860.956545 Eh
Sum of electronic and thermal Enthalpies -860.955600 Eh
Sum of electronic and thermal Free Energies -861.026281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8860 -2.8760 1.9577 5.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3585 -104.7008 -109.9459 -0.6708 0.9244 3.3034

Report data Creative Commons License
This HTML file Creative Commons License