GENERAL INFO

Title: 000233566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138638
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: -805.602270445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8164 -127.5060 -110.5013 -7.7782 0.0007 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -805.602269785 Eh
Zero-point correction 0.340094 Eh
Thermal correction to Energy 0.360220 Eh
Thermal correction to Enthalpy 0.361165 Eh
Thermal correction to Gibbs Free Energy 0.289220 Eh
Sum of electronic and zero-point Energies -805.262176 Eh
Sum of electronic and thermal Energies -805.242049 Eh
Sum of electronic and thermal Enthalpies -805.241105 Eh
Sum of electronic and thermal Free Energies -805.313050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8494 -127.4730 -110.5014 7.9016 -0.0008 0.0000

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