GENERAL INFO

Title: 000264015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167257
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: -875.855557313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2457 4.7027 -0.5066 5.7365

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1882 -104.4770 -105.1031 24.2442 -2.2507 9.2625

JOB |

Energies

Energy Value Units
SCF Done: -875.855628881 Eh
Zero-point correction 0.255383 Eh
Thermal correction to Energy 0.272348 Eh
Thermal correction to Enthalpy 0.273292 Eh
Thermal correction to Gibbs Free Energy 0.207413 Eh
Sum of electronic and zero-point Energies -875.600246 Eh
Sum of electronic and thermal Energies -875.583281 Eh
Sum of electronic and thermal Enthalpies -875.582337 Eh
Sum of electronic and thermal Free Energies -875.648216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2280 4.6913 -0.6916 5.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5090 -104.0857 -106.1025 24.5922 -2.4978 7.9815

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