GENERAL INFO

Title: 000209582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 2 O 1
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: -731.622388743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8421 -1.6982 2.2921 3.3957

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2088 -108.5518 -103.6082 -2.2206 3.5366 -0.2517

JOB |

Energies

Energy Value Units
SCF Done: -731.622345986 Eh
Zero-point correction 0.356624 Eh
Thermal correction to Energy 0.376678 Eh
Thermal correction to Enthalpy 0.377622 Eh
Thermal correction to Gibbs Free Energy 0.305088 Eh
Sum of electronic and zero-point Energies -731.265722 Eh
Sum of electronic and thermal Energies -731.245668 Eh
Sum of electronic and thermal Enthalpies -731.244724 Eh
Sum of electronic and thermal Free Energies -731.317258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0120 2.6611 -0.6320 3.3954

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2036 -104.8497 -108.0350 -3.4932 0.2591 1.9584

Report data Creative Commons License
This HTML file Creative Commons License