GENERAL INFO

Title: 000027343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -879.499705718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8013 1.4170 -0.5476 3.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8859 -123.1734 -115.2255 18.5434 4.2262 -1.5301

JOB |

Energies

Energy Value Units
SCF Done: -879.499702606 Eh
Zero-point correction 0.321095 Eh
Thermal correction to Energy 0.341435 Eh
Thermal correction to Enthalpy 0.342380 Eh
Thermal correction to Gibbs Free Energy 0.267629 Eh
Sum of electronic and zero-point Energies -879.178607 Eh
Sum of electronic and thermal Energies -879.158267 Eh
Sum of electronic and thermal Enthalpies -879.157323 Eh
Sum of electronic and thermal Free Energies -879.232073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8048 -1.4523 0.4239 3.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3209 -123.1211 -115.5552 -18.6052 -4.6119 -2.3099

Report data Creative Commons License
This HTML file Creative Commons License