GENERAL INFO

Title: 000244552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149141
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: -762.742220356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0754 1.2878 0.2323 3.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9455 -107.8855 -103.2369 -8.0861 -1.2520 -1.2115

JOB |

Energies

Energy Value Units
SCF Done: -762.742230922 Eh
Zero-point correction 0.243523 Eh
Thermal correction to Energy 0.260749 Eh
Thermal correction to Enthalpy 0.261693 Eh
Thermal correction to Gibbs Free Energy 0.196250 Eh
Sum of electronic and zero-point Energies -762.498708 Eh
Sum of electronic and thermal Energies -762.481482 Eh
Sum of electronic and thermal Enthalpies -762.480538 Eh
Sum of electronic and thermal Free Energies -762.545981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0436 -1.3789 0.0700 3.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8105 -108.4819 -103.0028 -7.2391 0.0450 0.5010

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