GENERAL INFO

Title: 000264017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O3
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: -875.867945905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2252 0.3707 1.3995 4.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8397 -106.6171 -108.5980 5.6220 3.9500 4.7500

JOB |

Energies

Energy Value Units
SCF Done: -875.867984370 Eh
Zero-point correction 0.255521 Eh
Thermal correction to Energy 0.272063 Eh
Thermal correction to Enthalpy 0.273007 Eh
Thermal correction to Gibbs Free Energy 0.208516 Eh
Sum of electronic and zero-point Energies -875.612464 Eh
Sum of electronic and thermal Energies -875.595922 Eh
Sum of electronic and thermal Enthalpies -875.594978 Eh
Sum of electronic and thermal Free Energies -875.659468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2819 1.2049 -0.3938 4.4656

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2685 -102.7754 -112.1208 -5.4748 -4.0037 1.4263

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