GENERAL INFO

Title: 000068954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -923.103116962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1457 3.1616 -0.7677 3.2567

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8737 -138.4484 -131.3712 -2.6398 -1.8834 -4.4622

JOB |

Energies

Energy Value Units
SCF Done: -923.103120038 Eh
Zero-point correction 0.410268 Eh
Thermal correction to Energy 0.432427 Eh
Thermal correction to Enthalpy 0.433371 Eh
Thermal correction to Gibbs Free Energy 0.360073 Eh
Sum of electronic and zero-point Energies -922.692852 Eh
Sum of electronic and thermal Energies -922.670693 Eh
Sum of electronic and thermal Enthalpies -922.669749 Eh
Sum of electronic and thermal Free Energies -922.743047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0875 -3.1550 -0.8025 3.2566

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7553 -138.2163 -131.2809 -1.7422 1.9321 4.4463

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