GENERAL INFO

Title: 000228884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO2
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: -707.465726023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2347 0.0617 0.5109 1.3377

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4405 -80.9526 -98.0387 -9.0228 -3.7138 0.1684

JOB |

Energies

Energy Value Units
SCF Done: -707.465702581 Eh
Zero-point correction 0.231171 Eh
Thermal correction to Energy 0.244542 Eh
Thermal correction to Enthalpy 0.245487 Eh
Thermal correction to Gibbs Free Energy 0.190504 Eh
Sum of electronic and zero-point Energies -707.234532 Eh
Sum of electronic and thermal Energies -707.221160 Eh
Sum of electronic and thermal Enthalpies -707.220216 Eh
Sum of electronic and thermal Free Energies -707.275199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2324 -0.0969 -0.5109 1.3376

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6201 -81.4782 -98.0385 9.4312 3.6478 0.0428

Report data Creative Commons License
This HTML file Creative Commons License