GENERAL INFO

Title: 000281711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191733
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: -876.018318616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1072 -0.2913 0.1638 0.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2143 -118.0841 -111.7160 -8.9494 -7.5144 -0.8967

JOB |

Energies

Energy Value Units
SCF Done: -876.018325930 Eh
Zero-point correction 0.258874 Eh
Thermal correction to Energy 0.275277 Eh
Thermal correction to Enthalpy 0.276221 Eh
Thermal correction to Gibbs Free Energy 0.214446 Eh
Sum of electronic and zero-point Energies -875.759452 Eh
Sum of electronic and thermal Energies -875.743049 Eh
Sum of electronic and thermal Enthalpies -875.742105 Eh
Sum of electronic and thermal Free Energies -875.803880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1142 0.2077 0.2582 0.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6954 -118.9066 -112.2343 -9.0201 1.0605 -0.8017

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