GENERAL INFO

Title: 000273874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170255
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: -762.743008242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7213 -3.7193 -0.0043 4.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9182 -95.3487 -103.2220 19.7082 0.0267 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -762.743054824 Eh
Zero-point correction 0.244559 Eh
Thermal correction to Energy 0.259723 Eh
Thermal correction to Enthalpy 0.260667 Eh
Thermal correction to Gibbs Free Energy 0.201460 Eh
Sum of electronic and zero-point Energies -762.498496 Eh
Sum of electronic and thermal Energies -762.483332 Eh
Sum of electronic and thermal Enthalpies -762.482388 Eh
Sum of electronic and thermal Free Energies -762.541595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2147 4.0421 0.0036 4.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8280 -90.8409 -103.2232 -20.2857 -0.0177 -0.0063

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