GENERAL INFO

Title: 000048821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30081
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: -877.206030415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6985 -0.0794 -0.3542 1.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0412 -113.5006 -117.7419 -3.6210 1.6516 -0.2293

JOB |

Energies

Energy Value Units
SCF Done: -877.206038149 Eh
Zero-point correction 0.279357 Eh
Thermal correction to Energy 0.297097 Eh
Thermal correction to Enthalpy 0.298041 Eh
Thermal correction to Gibbs Free Energy 0.232322 Eh
Sum of electronic and zero-point Energies -876.926681 Eh
Sum of electronic and thermal Energies -876.908941 Eh
Sum of electronic and thermal Enthalpies -876.907997 Eh
Sum of electronic and thermal Free Energies -876.973716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7048 0.0671 0.3249 1.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7569 -113.4972 -117.7976 3.7776 -1.4680 -0.0356

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