GENERAL INFO

Title: 000215319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O2
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: -762.730302291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0337 -0.0906 -2.5949 4.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8396 -89.0213 -108.0154 -7.0542 -11.2818 7.4280

JOB |

Energies

Energy Value Units
SCF Done: -762.730276804 Eh
Zero-point correction 0.245941 Eh
Thermal correction to Energy 0.261152 Eh
Thermal correction to Enthalpy 0.262096 Eh
Thermal correction to Gibbs Free Energy 0.202554 Eh
Sum of electronic and zero-point Energies -762.484335 Eh
Sum of electronic and thermal Energies -762.469125 Eh
Sum of electronic and thermal Enthalpies -762.468180 Eh
Sum of electronic and thermal Free Energies -762.527723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1827 -0.7694 -2.2199 4.7974

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4227 -87.0402 -108.9188 -9.7329 -9.2138 2.5953

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