GENERAL INFO

Title: 000104437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 1 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: -783.822290329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5419 0.9680 -0.7056 5.6699

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3090 -105.9768 -100.0690 -2.7501 2.4730 0.9409

JOB |

Energies

Energy Value Units
SCF Done: -783.822280680 Eh
Zero-point correction 0.255190 Eh
Thermal correction to Energy 0.271635 Eh
Thermal correction to Enthalpy 0.272579 Eh
Thermal correction to Gibbs Free Energy 0.210888 Eh
Sum of electronic and zero-point Energies -783.567091 Eh
Sum of electronic and thermal Energies -783.550646 Eh
Sum of electronic and thermal Enthalpies -783.549701 Eh
Sum of electronic and thermal Free Energies -783.611392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5326 0.8334 0.9182 5.6699

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2748 -105.7977 -100.4135 2.9917 2.5579 -1.2341

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