GENERAL INFO

Title: 000144416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2 O 1
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: -725.588550202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1355 1.4440 0.0001 1.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4983 -95.8953 -95.8377 2.7706 0.0036 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -725.588548399 Eh
Zero-point correction 0.244798 Eh
Thermal correction to Energy 0.259682 Eh
Thermal correction to Enthalpy 0.260627 Eh
Thermal correction to Gibbs Free Energy 0.199965 Eh
Sum of electronic and zero-point Energies -725.343751 Eh
Sum of electronic and thermal Energies -725.328866 Eh
Sum of electronic and thermal Enthalpies -725.327922 Eh
Sum of electronic and thermal Free Energies -725.388583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1095 -1.4642 0.0005 1.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6687 -95.6662 -95.8376 3.2470 -0.0027 0.0023

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