GENERAL INFO

Title: 000227579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO
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: -709.596852954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3829 -0.9339 -1.9287 4.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7511 -101.1045 -98.1374 0.5616 -5.0329 5.8044

JOB |

Energies

Energy Value Units
SCF Done: -709.596892088 Eh
Zero-point correction 0.258371 Eh
Thermal correction to Energy 0.273724 Eh
Thermal correction to Enthalpy 0.274668 Eh
Thermal correction to Gibbs Free Energy 0.214784 Eh
Sum of electronic and zero-point Energies -709.338521 Eh
Sum of electronic and thermal Energies -709.323168 Eh
Sum of electronic and thermal Enthalpies -709.322224 Eh
Sum of electronic and thermal Free Energies -709.382108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2334 2.4244 -0.0556 4.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9671 -95.1357 -104.5690 4.6259 2.0586 -4.1558

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