GENERAL INFO

Title: 000237650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144342
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: -784.729221601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1811 -0.4947 -1.6958 2.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6326 -102.5115 -111.5279 1.9851 -0.4265 -3.7434

JOB |

Energies

Energy Value Units
SCF Done: -784.729199384 Eh
Zero-point correction 0.265299 Eh
Thermal correction to Energy 0.279907 Eh
Thermal correction to Enthalpy 0.280851 Eh
Thermal correction to Gibbs Free Energy 0.224055 Eh
Sum of electronic and zero-point Energies -784.463901 Eh
Sum of electronic and thermal Energies -784.449293 Eh
Sum of electronic and thermal Enthalpies -784.448348 Eh
Sum of electronic and thermal Free Energies -784.505145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1208 1.0653 -1.4573 2.1248

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8832 -106.3619 -107.0912 1.8088 2.5656 5.8515

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