GENERAL INFO

Title: 000292258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O
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: -802.963950243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5461 3.1808 -0.1147 4.0759

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3683 -106.7167 -108.4183 5.5906 0.3215 -3.5521

JOB |

Energies

Energy Value Units
SCF Done: -802.963872638 Eh
Zero-point correction 0.281789 Eh
Thermal correction to Energy 0.298776 Eh
Thermal correction to Enthalpy 0.299720 Eh
Thermal correction to Gibbs Free Energy 0.232052 Eh
Sum of electronic and zero-point Energies -802.682084 Eh
Sum of electronic and thermal Energies -802.665097 Eh
Sum of electronic and thermal Enthalpies -802.664153 Eh
Sum of electronic and thermal Free Energies -802.731821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6536 -3.0616 -0.4462 4.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7578 -104.4677 -109.7254 -5.1004 -1.6028 -2.5821

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