GENERAL INFO

Title: 000292955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190949
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: -707.486561570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7941 1.2262 -0.0002 4.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7793 -96.4640 -88.4765 6.6094 0.0058 -0.0162

JOB |

Energies

Energy Value Units
SCF Done: -707.486561581 Eh
Zero-point correction 0.227879 Eh
Thermal correction to Energy 0.241373 Eh
Thermal correction to Enthalpy 0.242317 Eh
Thermal correction to Gibbs Free Energy 0.187309 Eh
Sum of electronic and zero-point Energies -707.258683 Eh
Sum of electronic and thermal Energies -707.245188 Eh
Sum of electronic and thermal Enthalpies -707.244244 Eh
Sum of electronic and thermal Free Energies -707.299252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8080 1.1701 0.0002 4.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2535 -96.3099 -88.4764 -6.6535 0.0074 0.0165

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