GENERAL INFO

Title: 000292560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181042
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: -878.127352441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8604 1.4790 -4.0021 5.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3385 -104.4959 -122.2128 -5.1852 5.8185 6.6699

JOB |

Energies

Energy Value Units
SCF Done: -878.127390921 Eh
Zero-point correction 0.287741 Eh
Thermal correction to Energy 0.305064 Eh
Thermal correction to Enthalpy 0.306008 Eh
Thermal correction to Gibbs Free Energy 0.241757 Eh
Sum of electronic and zero-point Energies -877.839650 Eh
Sum of electronic and thermal Energies -877.822327 Eh
Sum of electronic and thermal Enthalpies -877.821383 Eh
Sum of electronic and thermal Free Energies -877.885634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9210 0.7108 -4.1503 5.7537

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9721 -103.4371 -124.4437 -4.5237 7.8186 1.4346

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