GENERAL INFO

Title: 000230788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140513
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: -875.956435570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2587 -1.2565 0.2587 1.7972

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4902 -94.6329 -111.6032 5.8674 -1.4599 -4.3314

JOB |

Energies

Energy Value Units
SCF Done: -875.956432249 Eh
Zero-point correction 0.258446 Eh
Thermal correction to Energy 0.274304 Eh
Thermal correction to Enthalpy 0.275248 Eh
Thermal correction to Gibbs Free Energy 0.213691 Eh
Sum of electronic and zero-point Energies -875.697986 Eh
Sum of electronic and thermal Energies -875.682128 Eh
Sum of electronic and thermal Enthalpies -875.681184 Eh
Sum of electronic and thermal Free Energies -875.742742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2449 1.2961 0.0118 1.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8669 -93.6642 -112.6299 -5.5419 0.1952 -0.4526

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