GENERAL INFO

Title: 000295648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO
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: -671.583163005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9660 6.6426 -0.0004 6.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3342 -98.7384 -96.9885 -5.0543 -0.0003 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -671.583175847 Eh
Zero-point correction 0.253525 Eh
Thermal correction to Energy 0.267234 Eh
Thermal correction to Enthalpy 0.268179 Eh
Thermal correction to Gibbs Free Energy 0.213436 Eh
Sum of electronic and zero-point Energies -671.329651 Eh
Sum of electronic and thermal Energies -671.315941 Eh
Sum of electronic and thermal Enthalpies -671.314997 Eh
Sum of electronic and thermal Free Energies -671.369740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1007 -6.6216 -0.0004 6.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3919 -99.7904 -96.9884 -3.8929 0.0004 0.0027

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