GENERAL INFO

Title: 000283198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO
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: -710.800446296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9004 0.9698 1.4644 1.9737

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4016 -96.8429 -97.6166 -5.4862 7.4976 3.9695

JOB |

Energies

Energy Value Units
SCF Done: -710.800436603 Eh
Zero-point correction 0.282091 Eh
Thermal correction to Energy 0.298004 Eh
Thermal correction to Enthalpy 0.298948 Eh
Thermal correction to Gibbs Free Energy 0.236098 Eh
Sum of electronic and zero-point Energies -710.518346 Eh
Sum of electronic and thermal Energies -710.502433 Eh
Sum of electronic and thermal Enthalpies -710.501489 Eh
Sum of electronic and thermal Free Energies -710.564339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9000 -0.8211 -1.5532 1.9739

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2629 -97.5806 -96.9249 6.2044 -6.9477 4.1540

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