GENERAL INFO

Title: 000213833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128279
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: -842.446442530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1854 4.3484 -0.2389 6.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7968 -124.5187 -112.0423 -9.2933 4.7479 3.2811

JOB |

Energies

Energy Value Units
SCF Done: -842.446395687 Eh
Zero-point correction 0.328079 Eh
Thermal correction to Energy 0.345014 Eh
Thermal correction to Enthalpy 0.345958 Eh
Thermal correction to Gibbs Free Energy 0.279675 Eh
Sum of electronic and zero-point Energies -842.118317 Eh
Sum of electronic and thermal Energies -842.101382 Eh
Sum of electronic and thermal Enthalpies -842.100438 Eh
Sum of electronic and thermal Free Energies -842.166721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2596 -4.1400 -1.0937 6.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3262 -124.9085 -111.7208 11.1433 -0.0132 -1.3739

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