GENERAL INFO

Title: 000024301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16789
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: -801.928252985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -3.7868 0.0005 3.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7689 -91.1316 -117.1445 -0.0005 -17.9243 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -801.928238507 Eh
Zero-point correction 0.271100 Eh
Thermal correction to Energy 0.288660 Eh
Thermal correction to Enthalpy 0.289604 Eh
Thermal correction to Gibbs Free Energy 0.224855 Eh
Sum of electronic and zero-point Energies -801.657138 Eh
Sum of electronic and thermal Energies -801.639579 Eh
Sum of electronic and thermal Enthalpies -801.638635 Eh
Sum of electronic and thermal Free Energies -801.703384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 -3.7867 -0.0003 3.7867

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0653 -92.2938 -108.8488 -0.0066 -17.9426 -0.0025

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