GENERAL INFO

Title: 000299901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187725
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: -881.713648782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1245 -0.1979 -0.1012 2.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8661 -99.9396 -121.7663 -1.9261 -1.1713 19.3241

JOB |

Energies

Energy Value Units
SCF Done: -881.713566704 Eh
Zero-point correction 0.352677 Eh
Thermal correction to Energy 0.373226 Eh
Thermal correction to Enthalpy 0.374170 Eh
Thermal correction to Gibbs Free Energy 0.302793 Eh
Sum of electronic and zero-point Energies -881.360890 Eh
Sum of electronic and thermal Energies -881.340340 Eh
Sum of electronic and thermal Enthalpies -881.339396 Eh
Sum of electronic and thermal Free Energies -881.410773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0115 -2.1360 0.0024 2.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5071 -113.5470 -125.9860 -0.0879 -16.2807 0.0751

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