GENERAL INFO

Title: 000201911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 2 O 2
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: -998.270800462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6219 1.1238 0.7647 2.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3113 -144.5626 -134.2599 -4.2818 5.8002 9.2329

JOB |

Energies

Energy Value Units
SCF Done: -998.270867551 Eh
Zero-point correction 0.417543 Eh
Thermal correction to Energy 0.439253 Eh
Thermal correction to Enthalpy 0.440197 Eh
Thermal correction to Gibbs Free Energy 0.365241 Eh
Sum of electronic and zero-point Energies -997.853325 Eh
Sum of electronic and thermal Energies -997.831615 Eh
Sum of electronic and thermal Enthalpies -997.830671 Eh
Sum of electronic and thermal Free Energies -997.905626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6373 0.8062 1.0699 2.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2704 -149.8931 -129.6015 -5.2988 3.7174 3.3934

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