GENERAL INFO

Title: 000008411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 O 2
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: -801.993818223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.1940 0.0000 2.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3509 -85.4671 -111.7453 -0.0002 -2.3323 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -801.993815751 Eh
Zero-point correction 0.273886 Eh
Thermal correction to Energy 0.291549 Eh
Thermal correction to Enthalpy 0.292493 Eh
Thermal correction to Gibbs Free Energy 0.228982 Eh
Sum of electronic and zero-point Energies -801.719930 Eh
Sum of electronic and thermal Energies -801.702267 Eh
Sum of electronic and thermal Enthalpies -801.701322 Eh
Sum of electronic and thermal Free Energies -801.764834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.1940 0.0000 2.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2530 -85.6589 -111.8437 -0.0002 -1.5289 0.0000

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