GENERAL INFO

Title: 000188251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -840.306537647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2111 -0.7978 0.8810 4.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8805 -107.7472 -117.9669 -11.7722 12.7603 4.7484

JOB |

Energies

Energy Value Units
SCF Done: -840.306536950 Eh
Zero-point correction 0.293517 Eh
Thermal correction to Energy 0.312384 Eh
Thermal correction to Enthalpy 0.313328 Eh
Thermal correction to Gibbs Free Energy 0.244527 Eh
Sum of electronic and zero-point Energies -840.013020 Eh
Sum of electronic and thermal Energies -839.994153 Eh
Sum of electronic and thermal Enthalpies -839.993209 Eh
Sum of electronic and thermal Free Energies -840.062009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1583 -1.3537 0.1509 4.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9176 -117.4860 -106.6170 -19.7599 -1.0209 -0.2503

Report data Creative Commons License
This HTML file Creative Commons License