GENERAL INFO

Title: 000041857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27160
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: -877.195566221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9996 -1.0322 -0.0561 1.4380

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5610 -109.4585 -124.7601 7.2581 0.6448 0.5980

JOB |

Energies

Energy Value Units
SCF Done: -877.195527213 Eh
Zero-point correction 0.279097 Eh
Thermal correction to Energy 0.296653 Eh
Thermal correction to Enthalpy 0.297597 Eh
Thermal correction to Gibbs Free Energy 0.231932 Eh
Sum of electronic and zero-point Energies -876.916430 Eh
Sum of electronic and thermal Energies -876.898874 Eh
Sum of electronic and thermal Enthalpies -876.897930 Eh
Sum of electronic and thermal Free Energies -876.963596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8445 -1.1636 0.0092 1.4378

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5050 -111.3149 -124.7718 6.2165 0.0605 -0.4271

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