GENERAL INFO

Title: 000132069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2 O 3
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: -875.970507204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1771 2.6268 1.9298 8.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3992 -109.3245 -104.5958 0.5128 -31.5331 0.3399

JOB |

Energies

Energy Value Units
SCF Done: -875.970512174 Eh
Zero-point correction 0.255349 Eh
Thermal correction to Energy 0.271466 Eh
Thermal correction to Enthalpy 0.272410 Eh
Thermal correction to Gibbs Free Energy 0.211134 Eh
Sum of electronic and zero-point Energies -875.715163 Eh
Sum of electronic and thermal Energies -875.699047 Eh
Sum of electronic and thermal Enthalpies -875.698102 Eh
Sum of electronic and thermal Free Energies -875.759378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1325 2.7668 -1.9216 8.8025

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8745 -109.3617 -105.4395 0.7843 -31.6365 -0.1934

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