GENERAL INFO

Title: 000150655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 2 O 1
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: -802.961150172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2147 0.2681 0.0814 3.2269

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2351 -95.9802 -110.6100 2.4535 0.5017 -2.1282

JOB |

Energies

Energy Value Units
SCF Done: -802.961121607 Eh
Zero-point correction 0.283400 Eh
Thermal correction to Energy 0.299685 Eh
Thermal correction to Enthalpy 0.300629 Eh
Thermal correction to Gibbs Free Energy 0.238522 Eh
Sum of electronic and zero-point Energies -802.677722 Eh
Sum of electronic and thermal Energies -802.661437 Eh
Sum of electronic and thermal Enthalpies -802.660493 Eh
Sum of electronic and thermal Free Energies -802.722599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0619 -1.0186 -0.0580 3.2274

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6056 -97.8741 -110.6931 7.1728 1.1060 1.4324

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