GENERAL INFO

Title: 000239193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144929
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: -800.821008069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0686 -0.0948 0.4486 1.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8516 -99.5358 -108.5058 11.9724 -3.7232 2.3382

JOB |

Energies

Energy Value Units
SCF Done: -800.820993721 Eh
Zero-point correction 0.253345 Eh
Thermal correction to Energy 0.269162 Eh
Thermal correction to Enthalpy 0.270106 Eh
Thermal correction to Gibbs Free Energy 0.206249 Eh
Sum of electronic and zero-point Energies -800.567648 Eh
Sum of electronic and thermal Energies -800.551832 Eh
Sum of electronic and thermal Enthalpies -800.550888 Eh
Sum of electronic and thermal Free Energies -800.614744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0282 0.0632 -0.5388 1.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7485 -98.3145 -109.8807 -11.1727 -4.4292 -0.3377

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