GENERAL INFO

Title: 000249184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153527
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: -878.093409453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3275 4.4799 0.0007 4.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7229 -113.0950 -113.6121 5.1722 -0.0102 -0.0058

JOB |

Energies

Energy Value Units
SCF Done: -878.093410910 Eh
Zero-point correction 0.284459 Eh
Thermal correction to Energy 0.301280 Eh
Thermal correction to Enthalpy 0.302224 Eh
Thermal correction to Gibbs Free Energy 0.238331 Eh
Sum of electronic and zero-point Energies -877.808952 Eh
Sum of electronic and thermal Energies -877.792131 Eh
Sum of electronic and thermal Enthalpies -877.791187 Eh
Sum of electronic and thermal Free Energies -877.855080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4422 4.4701 -0.0007 4.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6277 -113.0121 -113.6123 -3.9819 -0.0105 0.0061

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