GENERAL INFO

Title: 000148385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 O 2
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: -762.770145307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8960 1.3747 -0.7572 1.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4241 -82.2461 -105.2822 10.1566 3.1193 -1.9136

JOB |

Energies

Energy Value Units
SCF Done: -762.770167449 Eh
Zero-point correction 0.248217 Eh
Thermal correction to Energy 0.262921 Eh
Thermal correction to Enthalpy 0.263865 Eh
Thermal correction to Gibbs Free Energy 0.206107 Eh
Sum of electronic and zero-point Energies -762.521951 Eh
Sum of electronic and thermal Energies -762.507247 Eh
Sum of electronic and thermal Enthalpies -762.506302 Eh
Sum of electronic and thermal Free Energies -762.564060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9452 1.3406 -0.7586 1.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5044 -83.0167 -105.2228 10.9855 2.9227 -2.0683

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