GENERAL INFO

Title: 000181512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -877.198387930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2120 0.2108 -0.8092 1.4725

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4777 -119.5764 -114.6036 -2.0939 -1.0325 -4.9892

JOB |

Energies

Energy Value Units
SCF Done: -877.198380973 Eh
Zero-point correction 0.278355 Eh
Thermal correction to Energy 0.295733 Eh
Thermal correction to Enthalpy 0.296678 Eh
Thermal correction to Gibbs Free Energy 0.231548 Eh
Sum of electronic and zero-point Energies -876.920026 Eh
Sum of electronic and thermal Energies -876.902648 Eh
Sum of electronic and thermal Enthalpies -876.901703 Eh
Sum of electronic and thermal Free Energies -876.966833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1608 -0.4118 -0.8063 1.4721

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0390 -118.1467 -115.2918 -4.0782 1.6650 5.1093

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