GENERAL INFO

Title: 000015277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12568
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: -875.854436717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7481 -0.4283 1.9186 2.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2680 -115.5086 -106.8809 -4.1707 19.5151 -1.4724

JOB |

Energies

Energy Value Units
SCF Done: -875.854499266 Eh
Zero-point correction 0.254473 Eh
Thermal correction to Energy 0.271623 Eh
Thermal correction to Enthalpy 0.272567 Eh
Thermal correction to Gibbs Free Energy 0.208584 Eh
Sum of electronic and zero-point Energies -875.600026 Eh
Sum of electronic and thermal Energies -875.582876 Eh
Sum of electronic and thermal Enthalpies -875.581932 Eh
Sum of electronic and thermal Free Energies -875.645915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7634 -1.9597 0.0171 2.1032

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5885 -106.1511 -115.7289 20.2853 -0.0562 0.0007

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