GENERAL INFO

Title: 000285015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO3
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: -820.581904277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4629 -1.4089 -1.3009 4.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2845 -96.9316 -108.6305 1.8823 1.1431 -2.6430

JOB |

Energies

Energy Value Units
SCF Done: -820.581883290 Eh
Zero-point correction 0.238943 Eh
Thermal correction to Energy 0.254612 Eh
Thermal correction to Enthalpy 0.255556 Eh
Thermal correction to Gibbs Free Energy 0.193420 Eh
Sum of electronic and zero-point Energies -820.342940 Eh
Sum of electronic and thermal Energies -820.327271 Eh
Sum of electronic and thermal Enthalpies -820.326327 Eh
Sum of electronic and thermal Free Energies -820.388463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5009 1.3294 -1.2530 4.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6232 -96.8929 -108.5708 3.0394 -1.4845 2.6644

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