GENERAL INFO

Title: 000292555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181049
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: -803.001179030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6109 4.2816 -1.5279 6.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7508 -118.1339 -108.5708 -10.3982 1.3880 3.1619

JOB |

Energies

Energy Value Units
SCF Done: -803.001187759 Eh
Zero-point correction 0.282445 Eh
Thermal correction to Energy 0.299365 Eh
Thermal correction to Enthalpy 0.300309 Eh
Thermal correction to Gibbs Free Energy 0.236309 Eh
Sum of electronic and zero-point Energies -802.718743 Eh
Sum of electronic and thermal Energies -802.701823 Eh
Sum of electronic and thermal Enthalpies -802.700878 Eh
Sum of electronic and thermal Free Energies -802.764879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6109 -4.0136 2.1347 6.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4169 -116.9582 -109.7721 10.3500 -3.1105 4.4790

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