GENERAL INFO

Title: 000243549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147613
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: -804.351177756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1829 0.8305 -0.3960 1.4986

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4292 -99.5370 -104.4854 5.7736 -6.5200 -0.9451

JOB |

Energies

Energy Value Units
SCF Done: -804.351179401 Eh
Zero-point correction 0.313188 Eh
Thermal correction to Energy 0.332985 Eh
Thermal correction to Enthalpy 0.333929 Eh
Thermal correction to Gibbs Free Energy 0.262502 Eh
Sum of electronic and zero-point Energies -804.037992 Eh
Sum of electronic and thermal Energies -804.018194 Eh
Sum of electronic and thermal Enthalpies -804.017250 Eh
Sum of electronic and thermal Free Energies -804.088677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1783 -0.9055 0.1977 1.4991

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6352 -99.7758 -103.7392 -6.6316 5.3843 -0.6746

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