GENERAL INFO

Title: 000054680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -822.089199024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2586 0.8394 2.4404 2.5937

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1660 -85.8228 -96.4026 4.9064 -2.0416 -4.1944

JOB |

Energies

Energy Value Units
SCF Done: -822.089191885 Eh
Zero-point correction 0.275600 Eh
Thermal correction to Energy 0.293850 Eh
Thermal correction to Enthalpy 0.294794 Eh
Thermal correction to Gibbs Free Energy 0.227497 Eh
Sum of electronic and zero-point Energies -821.813592 Eh
Sum of electronic and thermal Energies -821.795342 Eh
Sum of electronic and thermal Enthalpies -821.794398 Eh
Sum of electronic and thermal Free Energies -821.861695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0168 -0.9117 -2.4282 2.5937

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2239 -84.8542 -96.3057 1.8736 0.0946 -4.7164

Report data Creative Commons License
This HTML file Creative Commons License