GENERAL INFO

Title: 000223147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132045
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: -672.764099183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5235 -3.7687 -1.2580 4.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8907 -96.5459 -98.6315 -5.1490 -3.0372 1.9293

JOB |

Energies

Energy Value Units
SCF Done: -672.764070559 Eh
Zero-point correction 0.277852 Eh
Thermal correction to Energy 0.292394 Eh
Thermal correction to Enthalpy 0.293338 Eh
Thermal correction to Gibbs Free Energy 0.233868 Eh
Sum of electronic and zero-point Energies -672.486218 Eh
Sum of electronic and thermal Energies -672.471676 Eh
Sum of electronic and thermal Enthalpies -672.470732 Eh
Sum of electronic and thermal Free Energies -672.530202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6140 3.9457 -0.3391 4.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8736 -96.2530 -99.3027 -4.5329 2.0140 -1.5778

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