GENERAL INFO

Title: 000142561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 O 2
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: -784.777834494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8357 5.0436 0.1288 5.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5279 -104.7769 -102.7910 -21.9270 -0.5997 -0.0283

JOB |

Energies

Energy Value Units
SCF Done: -784.777836155 Eh
Zero-point correction 0.262965 Eh
Thermal correction to Energy 0.277825 Eh
Thermal correction to Enthalpy 0.278769 Eh
Thermal correction to Gibbs Free Energy 0.219145 Eh
Sum of electronic and zero-point Energies -784.514871 Eh
Sum of electronic and thermal Energies -784.500011 Eh
Sum of electronic and thermal Enthalpies -784.499067 Eh
Sum of electronic and thermal Free Energies -784.558692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7959 5.0516 -0.0324 5.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0015 -105.3489 -102.7915 -21.2276 0.0965 0.0694

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