GENERAL INFO

Title: 000189888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 O 2
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: -879.342709988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4945 -1.2345 -0.0671 1.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2973 -109.3728 -122.2299 2.8999 3.2270 -4.5464

JOB |

Energies

Energy Value Units
SCF Done: -879.342733959 Eh
Zero-point correction 0.308197 Eh
Thermal correction to Energy 0.326935 Eh
Thermal correction to Enthalpy 0.327879 Eh
Thermal correction to Gibbs Free Energy 0.258105 Eh
Sum of electronic and zero-point Energies -879.034537 Eh
Sum of electronic and thermal Energies -879.015799 Eh
Sum of electronic and thermal Enthalpies -879.014855 Eh
Sum of electronic and thermal Free Energies -879.084629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4199 -1.3139 0.1391 1.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2305 -108.3422 -123.2511 -3.1090 2.8037 3.0522

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