GENERAL INFO

Title: 000272622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171093
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: -802.964128141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6236 0.5243 0.0654 4.6537

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7275 -106.8312 -109.9600 -12.8488 -1.8610 0.2679

JOB |

Energies

Energy Value Units
SCF Done: -802.964126176 Eh
Zero-point correction 0.282426 Eh
Thermal correction to Energy 0.299402 Eh
Thermal correction to Enthalpy 0.300346 Eh
Thermal correction to Gibbs Free Energy 0.235542 Eh
Sum of electronic and zero-point Energies -802.681700 Eh
Sum of electronic and thermal Energies -802.664724 Eh
Sum of electronic and thermal Enthalpies -802.663780 Eh
Sum of electronic and thermal Free Energies -802.728584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6218 -0.5388 0.0700 4.6537

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9147 -106.8166 -109.9756 -12.5024 1.6366 -0.1911

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