GENERAL INFO

Title: 000209742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -763.944777333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1096 -3.1791 1.2308 4.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7736 -98.2685 -103.8395 7.9230 -5.1820 0.0517

JOB |

Energies

Energy Value Units
SCF Done: -763.944763978 Eh
Zero-point correction 0.268545 Eh
Thermal correction to Energy 0.285020 Eh
Thermal correction to Enthalpy 0.285964 Eh
Thermal correction to Gibbs Free Energy 0.222115 Eh
Sum of electronic and zero-point Energies -763.676219 Eh
Sum of electronic and thermal Energies -763.659744 Eh
Sum of electronic and thermal Enthalpies -763.658800 Eh
Sum of electronic and thermal Free Energies -763.722649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2761 3.1902 0.8452 4.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0011 -98.9045 -103.8022 6.5426 3.8766 -0.9611

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