GENERAL INFO

Title: 000211019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126647
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: -879.335735176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3647 7.8332 0.0910 7.9518

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0116 -114.0464 -119.3877 13.9253 7.3648 6.4935

JOB |

Energies

Energy Value Units
SCF Done: -879.335646569 Eh
Zero-point correction 0.306403 Eh
Thermal correction to Energy 0.326443 Eh
Thermal correction to Enthalpy 0.327387 Eh
Thermal correction to Gibbs Free Energy 0.254423 Eh
Sum of electronic and zero-point Energies -879.029244 Eh
Sum of electronic and thermal Energies -879.009204 Eh
Sum of electronic and thermal Enthalpies -879.008260 Eh
Sum of electronic and thermal Free Energies -879.081223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3636 7.5643 -2.0379 7.9518

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2585 -111.1883 -122.1953 14.7047 3.6584 4.8293

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