GENERAL INFO

Title: 000296535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O2
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: -878.077064333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4225 -3.5288 0.3304 3.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7431 -107.0335 -121.5351 18.2843 -1.4565 2.3248

JOB |

Energies

Energy Value Units
SCF Done: -878.077056357 Eh
Zero-point correction 0.283828 Eh
Thermal correction to Energy 0.302486 Eh
Thermal correction to Enthalpy 0.303430 Eh
Thermal correction to Gibbs Free Energy 0.234651 Eh
Sum of electronic and zero-point Energies -877.793228 Eh
Sum of electronic and thermal Energies -877.774570 Eh
Sum of electronic and thermal Enthalpies -877.773626 Eh
Sum of electronic and thermal Free Energies -877.842405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4776 3.5079 -0.4543 3.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0824 -107.4011 -121.7677 -18.2718 1.9148 2.1678

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