GENERAL INFO

Title: 000269058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O2
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: -800.821871305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6137 4.9285 -0.3222 6.1199

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5150 -94.8313 -111.8116 -0.1731 -2.5822 -2.9751

JOB |

Energies

Energy Value Units
SCF Done: -800.821877121 Eh
Zero-point correction 0.252610 Eh
Thermal correction to Energy 0.269081 Eh
Thermal correction to Enthalpy 0.270025 Eh
Thermal correction to Gibbs Free Energy 0.207782 Eh
Sum of electronic and zero-point Energies -800.569267 Eh
Sum of electronic and thermal Energies -800.552796 Eh
Sum of electronic and thermal Enthalpies -800.551852 Eh
Sum of electronic and thermal Free Energies -800.614095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7770 4.8118 0.1838 6.1199

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5556 -94.6374 -112.2703 -1.0747 -0.9037 -1.2847

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