GENERAL INFO

Title: 000042642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 O 3
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: -800.966842458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5136 0.1544 1.6238 2.2251

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0934 -93.8434 -108.7640 1.6714 10.2567 -6.5383

JOB |

Energies

Energy Value Units
SCF Done: -800.966852504 Eh
Zero-point correction 0.262403 Eh
Thermal correction to Energy 0.280341 Eh
Thermal correction to Enthalpy 0.281285 Eh
Thermal correction to Gibbs Free Energy 0.215152 Eh
Sum of electronic and zero-point Energies -800.704450 Eh
Sum of electronic and thermal Energies -800.686511 Eh
Sum of electronic and thermal Enthalpies -800.685567 Eh
Sum of electronic and thermal Free Energies -800.751701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4881 0.0072 1.6540 2.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6046 -92.3842 -110.6470 0.1684 -9.8985 4.6077

Report data Creative Commons License
This HTML file Creative Commons License