GENERAL INFO

Title: 000163440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -805.518488808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1299 0.6956 5.2563 5.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5920 -110.0303 -117.9175 3.6562 -10.5439 -0.6589

JOB |

Energies

Energy Value Units
SCF Done: -805.518488234 Eh
Zero-point correction 0.339653 Eh
Thermal correction to Energy 0.358985 Eh
Thermal correction to Enthalpy 0.359929 Eh
Thermal correction to Gibbs Free Energy 0.288994 Eh
Sum of electronic and zero-point Energies -805.178836 Eh
Sum of electronic and thermal Energies -805.159503 Eh
Sum of electronic and thermal Enthalpies -805.158559 Eh
Sum of electronic and thermal Free Energies -805.229494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1597 1.2406 -5.1427 5.7141

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8461 -110.0016 -117.1345 -2.7268 -11.7305 1.8529

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