GENERAL INFO

Title: 000223523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO2
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: -708.695809561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8431 -0.0272 -0.0281 1.8435

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1805 -109.5184 -89.6128 6.3343 -2.7373 1.6712

JOB |

Energies

Energy Value Units
SCF Done: -708.695881719 Eh
Zero-point correction 0.252248 Eh
Thermal correction to Energy 0.266534 Eh
Thermal correction to Enthalpy 0.267479 Eh
Thermal correction to Gibbs Free Energy 0.209664 Eh
Sum of electronic and zero-point Energies -708.443634 Eh
Sum of electronic and thermal Energies -708.429347 Eh
Sum of electronic and thermal Enthalpies -708.428403 Eh
Sum of electronic and thermal Free Energies -708.486218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8425 -0.0578 -0.0288 1.8436

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6334 -109.2043 -90.0949 5.7633 -3.3272 3.5655

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