GENERAL INFO

Title: 000028517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 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: -746.858847384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9874 -1.4414 -2.4283 3.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4624 -87.7874 -105.8069 3.0269 -1.8294 9.2641

JOB |

Energies

Energy Value Units
SCF Done: -746.858763956 Eh
Zero-point correction 0.267104 Eh
Thermal correction to Energy 0.285090 Eh
Thermal correction to Enthalpy 0.286035 Eh
Thermal correction to Gibbs Free Energy 0.219029 Eh
Sum of electronic and zero-point Energies -746.591660 Eh
Sum of electronic and thermal Energies -746.573674 Eh
Sum of electronic and thermal Enthalpies -746.572729 Eh
Sum of electronic and thermal Free Energies -746.639735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0342 -1.1929 2.5226 3.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8216 -89.3444 -104.6267 -3.3288 -0.9760 -10.4219

Report data Creative Commons License
This HTML file Creative Commons License