GENERAL INFO

Title: 000299167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O2
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: -843.609928869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7585 3.4636 2.4221 5.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6658 -112.2398 -117.3394 7.2532 6.2808 1.5910

JOB |

Energies

Energy Value Units
SCF Done: -843.609906425 Eh
Zero-point correction 0.345344 Eh
Thermal correction to Energy 0.364534 Eh
Thermal correction to Enthalpy 0.365478 Eh
Thermal correction to Gibbs Free Energy 0.296297 Eh
Sum of electronic and zero-point Energies -843.264563 Eh
Sum of electronic and thermal Energies -843.245373 Eh
Sum of electronic and thermal Enthalpies -843.244429 Eh
Sum of electronic and thermal Free Energies -843.313609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0122 3.5717 1.9057 5.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5406 -112.7700 -118.1079 6.5761 4.5120 0.2576

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