GENERAL INFO

Title: 000273815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2O2
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: -805.548287610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0650 2.0093 0.0876 2.0123

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7757 -113.7496 -106.6251 -7.9586 -0.3809 -0.3976

JOB |

Energies

Energy Value Units
SCF Done: -805.548311101 Eh
Zero-point correction 0.343689 Eh
Thermal correction to Energy 0.360530 Eh
Thermal correction to Enthalpy 0.361474 Eh
Thermal correction to Gibbs Free Energy 0.300206 Eh
Sum of electronic and zero-point Energies -805.204622 Eh
Sum of electronic and thermal Energies -805.187781 Eh
Sum of electronic and thermal Enthalpies -805.186837 Eh
Sum of electronic and thermal Free Energies -805.248105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0538 -2.0116 -0.0003 2.0123

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8624 -113.7417 -106.6043 8.0361 0.0500 -0.0301

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