GENERAL INFO

Title: 000206257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124143
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: -784.779491976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4980 2.2225 3.4272 5.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2611 -98.4365 -106.4356 4.3238 9.7251 -5.4865

JOB |

Energies

Energy Value Units
SCF Done: -784.779468177 Eh
Zero-point correction 0.262971 Eh
Thermal correction to Energy 0.279529 Eh
Thermal correction to Enthalpy 0.280473 Eh
Thermal correction to Gibbs Free Energy 0.218472 Eh
Sum of electronic and zero-point Energies -784.516497 Eh
Sum of electronic and thermal Energies -784.499939 Eh
Sum of electronic and thermal Enthalpies -784.498995 Eh
Sum of electronic and thermal Free Energies -784.560996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6424 -1.6665 3.5885 5.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8883 -96.8716 -107.7898 2.5590 -10.3922 3.9656

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