GENERAL INFO

Title: 000048413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -839.091220223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8056 0.1555 0.4157 0.9198

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1852 -101.1117 -109.8768 -0.8512 -3.4062 -6.0521

JOB |

Energies

Energy Value Units
SCF Done: -839.091241555 Eh
Zero-point correction 0.271171 Eh
Thermal correction to Energy 0.288657 Eh
Thermal correction to Enthalpy 0.289601 Eh
Thermal correction to Gibbs Free Energy 0.225573 Eh
Sum of electronic and zero-point Energies -838.820071 Eh
Sum of electronic and thermal Energies -838.802585 Eh
Sum of electronic and thermal Enthalpies -838.801641 Eh
Sum of electronic and thermal Free Energies -838.865668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7671 -0.0757 0.5015 0.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0849 -102.6478 -109.4399 1.1186 4.7514 6.2757

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