GENERAL INFO

Title: 000027700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 O 1
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: -709.624599237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2998 1.7607 1.9875 3.5127

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7959 -97.5252 -101.4990 6.4208 1.8769 -8.5386

JOB |

Energies

Energy Value Units
SCF Done: -709.624572157 Eh
Zero-point correction 0.262746 Eh
Thermal correction to Energy 0.276285 Eh
Thermal correction to Enthalpy 0.277229 Eh
Thermal correction to Gibbs Free Energy 0.222916 Eh
Sum of electronic and zero-point Energies -709.361826 Eh
Sum of electronic and thermal Energies -709.348288 Eh
Sum of electronic and thermal Enthalpies -709.347343 Eh
Sum of electronic and thermal Free Energies -709.401656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6085 -1.2012 -2.0239 3.5133

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9559 -94.5986 -100.4845 -6.0330 -3.2705 -8.0014

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