GENERAL INFO

Title: 000258229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161169
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: -784.781286259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8775 -3.8199 -3.8899 5.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7274 -103.6423 -102.8746 -1.7472 -2.8708 -0.5508

JOB |

Energies

Energy Value Units
SCF Done: -784.781217604 Eh
Zero-point correction 0.264053 Eh
Thermal correction to Energy 0.279380 Eh
Thermal correction to Enthalpy 0.280324 Eh
Thermal correction to Gibbs Free Energy 0.219433 Eh
Sum of electronic and zero-point Energies -784.517164 Eh
Sum of electronic and thermal Energies -784.501838 Eh
Sum of electronic and thermal Enthalpies -784.500893 Eh
Sum of electronic and thermal Free Energies -784.561785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4328 5.3324 -0.0976 5.5224

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3852 -102.5981 -102.8028 -3.8208 -0.3049 -0.3340

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