GENERAL INFO

Title: 000211016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N2O
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: -767.255541469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0000 -1.0522 3.5751 4.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7608 -101.8519 -121.4678 7.4822 3.2880 -2.5881

JOB |

Energies

Energy Value Units
SCF Done: -767.255532663 Eh
Zero-point correction 0.316599 Eh
Thermal correction to Energy 0.335644 Eh
Thermal correction to Enthalpy 0.336588 Eh
Thermal correction to Gibbs Free Energy 0.268706 Eh
Sum of electronic and zero-point Energies -766.938933 Eh
Sum of electronic and thermal Energies -766.919889 Eh
Sum of electronic and thermal Enthalpies -766.918944 Eh
Sum of electronic and thermal Free Energies -766.986827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8883 -1.5516 -3.4517 4.2293

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5372 -101.9746 -122.2295 -6.2348 4.8067 0.6003

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