GENERAL INFO

Title: 000229289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O2
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: -879.302820326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8583 2.2365 0.7436 2.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3597 -114.1656 -124.4802 -8.0747 4.0283 -0.8069

JOB |

Energies

Energy Value Units
SCF Done: -879.302811919 Eh
Zero-point correction 0.307299 Eh
Thermal correction to Energy 0.326751 Eh
Thermal correction to Enthalpy 0.327695 Eh
Thermal correction to Gibbs Free Energy 0.257580 Eh
Sum of electronic and zero-point Energies -878.995513 Eh
Sum of electronic and thermal Energies -878.976061 Eh
Sum of electronic and thermal Enthalpies -878.975117 Eh
Sum of electronic and thermal Free Energies -879.045232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8484 -2.2474 0.7218 2.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4082 -114.1242 -124.5738 -8.0301 -3.6810 0.9602

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