GENERAL INFO

Title: 000207435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123567
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: -877.089674771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8802 2.1686 1.3556 3.1742

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1861 -103.3698 -108.8230 2.7499 -0.1915 3.8708

JOB |

Energies

Energy Value Units
SCF Done: -877.089681506 Eh
Zero-point correction 0.277401 Eh
Thermal correction to Energy 0.295360 Eh
Thermal correction to Enthalpy 0.296305 Eh
Thermal correction to Gibbs Free Energy 0.228014 Eh
Sum of electronic and zero-point Energies -876.812281 Eh
Sum of electronic and thermal Energies -876.794321 Eh
Sum of electronic and thermal Enthalpies -876.793377 Eh
Sum of electronic and thermal Free Energies -876.861668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8877 2.1702 1.3426 3.1742

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9112 -103.5350 -108.7780 2.8459 0.0475 3.7918

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