GENERAL INFO

Title: 000251104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O2
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: -801.889573586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0783 -3.9020 0.3480 4.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5373 -107.9737 -103.6567 -11.5474 4.8196 5.1228

JOB |

Energies

Energy Value Units
SCF Done: -801.889544944 Eh
Zero-point correction 0.272888 Eh
Thermal correction to Energy 0.289467 Eh
Thermal correction to Enthalpy 0.290411 Eh
Thermal correction to Gibbs Free Energy 0.225688 Eh
Sum of electronic and zero-point Energies -801.616657 Eh
Sum of electronic and thermal Energies -801.600078 Eh
Sum of electronic and thermal Enthalpies -801.599134 Eh
Sum of electronic and thermal Free Energies -801.663856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1876 3.6558 -1.3175 4.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9278 -105.6747 -106.6524 9.1730 -7.1111 5.8263

Report data Creative Commons License
This HTML file Creative Commons License