GENERAL INFO

Title: 000009650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5889
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: -877.194445165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8569 -1.3009 0.7606 1.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9711 -118.5538 -105.8583 -0.6590 2.7318 -8.7858

JOB |

Energies

Energy Value Units
SCF Done: -877.194460136 Eh
Zero-point correction 0.277803 Eh
Thermal correction to Energy 0.295920 Eh
Thermal correction to Enthalpy 0.296864 Eh
Thermal correction to Gibbs Free Energy 0.230366 Eh
Sum of electronic and zero-point Energies -876.916657 Eh
Sum of electronic and thermal Energies -876.898540 Eh
Sum of electronic and thermal Enthalpies -876.897596 Eh
Sum of electronic and thermal Free Energies -876.964094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7700 -1.4564 -0.5384 1.7332

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4975 -115.1951 -109.7571 1.2182 3.0459 10.2053

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