GENERAL INFO

Title: 000233258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO2
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: -784.792916229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0771 0.4148 -1.4783 2.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4095 -102.4536 -104.3325 4.0962 3.7454 -3.9689

JOB |

Energies

Energy Value Units
SCF Done: -784.792934277 Eh
Zero-point correction 0.263987 Eh
Thermal correction to Energy 0.280396 Eh
Thermal correction to Enthalpy 0.281340 Eh
Thermal correction to Gibbs Free Energy 0.218125 Eh
Sum of electronic and zero-point Energies -784.528947 Eh
Sum of electronic and thermal Energies -784.512538 Eh
Sum of electronic and thermal Enthalpies -784.511594 Eh
Sum of electronic and thermal Free Energies -784.574809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0843 -0.8850 1.2426 2.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8760 -99.9605 -106.6946 -2.8397 -4.9353 -2.3348

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