GENERAL INFO

Title: 000241050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148180
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: -805.576089581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7210 0.8420 0.0499 2.8488

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0173 -106.4650 -108.2320 8.7128 1.3987 -2.7266

JOB |

Energies

Energy Value Units
SCF Done: -805.576064034 Eh
Zero-point correction 0.338590 Eh
Thermal correction to Energy 0.358669 Eh
Thermal correction to Enthalpy 0.359613 Eh
Thermal correction to Gibbs Free Energy 0.288814 Eh
Sum of electronic and zero-point Energies -805.237474 Eh
Sum of electronic and thermal Energies -805.217395 Eh
Sum of electronic and thermal Enthalpies -805.216451 Eh
Sum of electronic and thermal Free Energies -805.287250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7225 -0.8387 0.0057 2.8487

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5506 -106.2017 -108.4665 -8.9822 -2.5333 -2.1427

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