GENERAL INFO

Title: 000278360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177054
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: -804.378025564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1054 -1.8848 -1.0408 4.6358

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8067 -117.8535 -99.4949 1.5323 -5.1588 -0.6141

JOB |

Energies

Energy Value Units
SCF Done: -804.377957444 Eh
Zero-point correction 0.320360 Eh
Thermal correction to Energy 0.338020 Eh
Thermal correction to Enthalpy 0.338964 Eh
Thermal correction to Gibbs Free Energy 0.271116 Eh
Sum of electronic and zero-point Energies -804.057597 Eh
Sum of electronic and thermal Energies -804.039937 Eh
Sum of electronic and thermal Enthalpies -804.038993 Eh
Sum of electronic and thermal Free Energies -804.106841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8252 2.2969 -1.2578 4.6358

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9063 -104.4930 -111.7238 5.2885 1.1892 8.1265

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