GENERAL INFO

Title: 000164408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100597
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: -801.979995817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9781 -2.9856 0.9370 3.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5909 -109.1836 -88.8453 7.5584 8.0169 7.0785

JOB |

Energies

Energy Value Units
SCF Done: -801.980038753 Eh
Zero-point correction 0.274402 Eh
Thermal correction to Energy 0.291324 Eh
Thermal correction to Enthalpy 0.292268 Eh
Thermal correction to Gibbs Free Energy 0.230038 Eh
Sum of electronic and zero-point Energies -801.705636 Eh
Sum of electronic and thermal Energies -801.688715 Eh
Sum of electronic and thermal Enthalpies -801.687771 Eh
Sum of electronic and thermal Free Energies -801.750001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0003 -2.6636 1.6142 3.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6510 -103.7698 -97.7731 10.5564 5.2987 9.5823

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