GENERAL INFO

Title: 000287906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O
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: -802.943021795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7444 -5.3722 0.7482 5.4749

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5574 -106.8827 -116.7931 2.9269 -2.2922 1.1398

JOB |

Energies

Energy Value Units
SCF Done: -802.943046254 Eh
Zero-point correction 0.280901 Eh
Thermal correction to Energy 0.298037 Eh
Thermal correction to Enthalpy 0.298981 Eh
Thermal correction to Gibbs Free Energy 0.233668 Eh
Sum of electronic and zero-point Energies -802.662145 Eh
Sum of electronic and thermal Energies -802.645009 Eh
Sum of electronic and thermal Enthalpies -802.644065 Eh
Sum of electronic and thermal Free Energies -802.709379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7413 5.3371 0.9696 5.4749

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4878 -107.3671 -117.0318 2.9328 1.9896 -1.0653

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