GENERAL INFO

Title: 000228410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO
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: -672.768688217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4630 -1.1619 -3.1001 3.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1971 -82.4134 -95.3112 4.0662 -3.7384 8.4627

JOB |

Energies

Energy Value Units
SCF Done: -672.768751351 Eh
Zero-point correction 0.277412 Eh
Thermal correction to Energy 0.292314 Eh
Thermal correction to Enthalpy 0.293258 Eh
Thermal correction to Gibbs Free Energy 0.233391 Eh
Sum of electronic and zero-point Energies -672.491340 Eh
Sum of electronic and thermal Energies -672.476437 Eh
Sum of electronic and thermal Enthalpies -672.475493 Eh
Sum of electronic and thermal Free Energies -672.535360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9012 0.1297 -3.5033 3.6197

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1631 -88.7689 -90.1237 3.2850 2.5844 -11.3108

Report data Creative Commons License
This HTML file Creative Commons License