GENERAL INFO

Title: 000006715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -820.836487404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3836 0.9153 -1.5033 2.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3666 -90.1581 -104.1457 -9.2611 -2.2106 -1.7107

JOB |

Energies

Energy Value Units
SCF Done: -820.836502652 Eh
Zero-point correction 0.254739 Eh
Thermal correction to Energy 0.270826 Eh
Thermal correction to Enthalpy 0.271770 Eh
Thermal correction to Gibbs Free Energy 0.211749 Eh
Sum of electronic and zero-point Energies -820.581763 Eh
Sum of electronic and thermal Energies -820.565677 Eh
Sum of electronic and thermal Enthalpies -820.564733 Eh
Sum of electronic and thermal Free Energies -820.624754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3434 0.7229 -1.6632 2.9632

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8497 -91.3526 -103.4778 -9.0450 -0.2689 -2.9576

Report data Creative Commons License
This HTML file Creative Commons License