GENERAL INFO

Title: 000102735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81816
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: -923.088087904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1553 -0.1595 2.2186 3.8605

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7657 -122.1905 -134.6065 -0.6524 -9.4136 1.8652

JOB |

Energies

Energy Value Units
SCF Done: -923.088021832 Eh
Zero-point correction 0.411071 Eh
Thermal correction to Energy 0.432464 Eh
Thermal correction to Enthalpy 0.433408 Eh
Thermal correction to Gibbs Free Energy 0.357667 Eh
Sum of electronic and zero-point Energies -922.676951 Eh
Sum of electronic and thermal Energies -922.655558 Eh
Sum of electronic and thermal Enthalpies -922.654614 Eh
Sum of electronic and thermal Free Energies -922.730355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2293 -0.3610 2.0850 3.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6560 -122.0083 -134.1234 -1.8469 8.1103 1.6505

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