GENERAL INFO

Title: 000285522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O2
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: -881.684049536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6369 -2.6291 1.7887 4.8310

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0379 -123.9412 -116.7782 -2.9916 4.1050 2.2876

JOB |

Energies

Energy Value Units
SCF Done: -881.684059137 Eh
Zero-point correction 0.354516 Eh
Thermal correction to Energy 0.373092 Eh
Thermal correction to Enthalpy 0.374036 Eh
Thermal correction to Gibbs Free Energy 0.306868 Eh
Sum of electronic and zero-point Energies -881.329544 Eh
Sum of electronic and thermal Energies -881.310967 Eh
Sum of electronic and thermal Enthalpies -881.310023 Eh
Sum of electronic and thermal Free Energies -881.377191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5502 -2.5585 -2.0463 4.8309

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2814 -123.5618 -117.0217 2.8823 4.4840 -2.7249

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