GENERAL INFO

Title: 000280258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O2
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: -804.343460615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2487 0.0047 2.3970 2.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3022 -110.1581 -92.9056 -1.8635 -8.5489 -1.1403

JOB |

Energies

Energy Value Units
SCF Done: -804.343490094 Eh
Zero-point correction 0.317918 Eh
Thermal correction to Energy 0.336423 Eh
Thermal correction to Enthalpy 0.337367 Eh
Thermal correction to Gibbs Free Energy 0.269869 Eh
Sum of electronic and zero-point Energies -804.025572 Eh
Sum of electronic and thermal Energies -804.007067 Eh
Sum of electronic and thermal Enthalpies -804.006123 Eh
Sum of electronic and thermal Free Energies -804.073621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2583 1.5963 1.7868 2.4099

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9514 -101.8147 -100.2097 3.3650 9.2222 8.2783

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