GENERAL INFO

Title: 000295249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185598
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: -800.819510995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8359 -3.1007 -0.0004 3.6035

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3927 -96.4690 -113.1859 7.0250 0.0037 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -800.819508430 Eh
Zero-point correction 0.252662 Eh
Thermal correction to Energy 0.268831 Eh
Thermal correction to Enthalpy 0.269776 Eh
Thermal correction to Gibbs Free Energy 0.207240 Eh
Sum of electronic and zero-point Energies -800.566847 Eh
Sum of electronic and thermal Energies -800.550677 Eh
Sum of electronic and thermal Enthalpies -800.549733 Eh
Sum of electronic and thermal Free Energies -800.612268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8437 -3.0961 -0.0003 3.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8156 -96.3967 -113.1858 -7.3874 -0.0009 0.0012

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