GENERAL INFO

Title: 000292808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O2
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: -879.317496728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8613 4.8478 0.2264 5.1978

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0727 -109.7430 -117.3210 6.0258 4.6001 1.5947

JOB |

Energies

Energy Value Units
SCF Done: -879.317480321 Eh
Zero-point correction 0.308013 Eh
Thermal correction to Energy 0.326980 Eh
Thermal correction to Enthalpy 0.327924 Eh
Thermal correction to Gibbs Free Energy 0.258795 Eh
Sum of electronic and zero-point Energies -879.009468 Eh
Sum of electronic and thermal Energies -878.990501 Eh
Sum of electronic and thermal Enthalpies -878.989557 Eh
Sum of electronic and thermal Free Energies -879.058686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4509 4.9911 0.0437 5.1978

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1755 -110.1222 -117.5969 6.1282 4.2323 0.6651

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