GENERAL INFO

Title: 000205896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124483
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: -672.767391985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9920 5.9990 -0.2055 6.3244

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5209 -104.7883 -95.9773 11.4253 0.6151 -6.3149

JOB |

Energies

Energy Value Units
SCF Done: -672.767364773 Eh
Zero-point correction 0.275675 Eh
Thermal correction to Energy 0.290723 Eh
Thermal correction to Enthalpy 0.291667 Eh
Thermal correction to Gibbs Free Energy 0.233257 Eh
Sum of electronic and zero-point Energies -672.491689 Eh
Sum of electronic and thermal Energies -672.476642 Eh
Sum of electronic and thermal Enthalpies -672.475698 Eh
Sum of electronic and thermal Free Energies -672.534108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8258 -6.0365 0.4735 6.3244

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3690 -103.9782 -97.5498 9.8824 -1.4955 7.7999

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