GENERAL INFO

Title: 000033525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -878.355012640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2414 2.0661 0.8674 3.1694

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6210 -123.6774 -114.0284 1.4268 -1.0088 2.0865

JOB |

Energies

Energy Value Units
SCF Done: -878.354961515 Eh
Zero-point correction 0.300182 Eh
Thermal correction to Energy 0.318814 Eh
Thermal correction to Enthalpy 0.319758 Eh
Thermal correction to Gibbs Free Energy 0.250894 Eh
Sum of electronic and zero-point Energies -878.054780 Eh
Sum of electronic and thermal Energies -878.036147 Eh
Sum of electronic and thermal Enthalpies -878.035203 Eh
Sum of electronic and thermal Free Energies -878.104067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2470 -1.6959 1.4557 3.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5466 -124.0182 -113.9536 1.4434 -0.0002 0.9763

Report data Creative Commons License
This HTML file Creative Commons License