GENERAL INFO

Title: 000219208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129073
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: -784.762752624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3549 -3.0192 0.9395 3.9426

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1718 -101.4779 -104.0224 -5.8521 0.9154 0.7581

JOB |

Energies

Energy Value Units
SCF Done: -784.762715710 Eh
Zero-point correction 0.263346 Eh
Thermal correction to Energy 0.279306 Eh
Thermal correction to Enthalpy 0.280250 Eh
Thermal correction to Gibbs Free Energy 0.217682 Eh
Sum of electronic and zero-point Energies -784.499369 Eh
Sum of electronic and thermal Energies -784.483410 Eh
Sum of electronic and thermal Enthalpies -784.482466 Eh
Sum of electronic and thermal Free Energies -784.545034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8563 -3.3258 1.0181 3.9425

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2422 -102.2672 -103.5993 -4.3578 -1.9373 2.5989

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