GENERAL INFO

Title: 000217786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N2O2
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: -842.488740910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4194 -1.0549 3.9432 6.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9025 -119.2482 -118.8666 -10.8932 -2.4676 0.0561

JOB |

Energies

Energy Value Units
SCF Done: -842.488727820 Eh
Zero-point correction 0.324785 Eh
Thermal correction to Energy 0.343464 Eh
Thermal correction to Enthalpy 0.344408 Eh
Thermal correction to Gibbs Free Energy 0.276887 Eh
Sum of electronic and zero-point Energies -842.163943 Eh
Sum of electronic and thermal Energies -842.145264 Eh
Sum of electronic and thermal Enthalpies -842.144320 Eh
Sum of electronic and thermal Free Energies -842.211841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3108 -2.1638 3.5953 6.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8111 -118.3436 -117.7306 -10.4774 -6.9160 0.5200

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