GENERAL INFO

Title: 000032481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19555
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: -923.112302277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6450 -0.5827 1.4408 2.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6942 -128.0901 -136.1040 7.1063 -1.6107 1.2685

JOB |

Energies

Energy Value Units
SCF Done: -923.112362276 Eh
Zero-point correction 0.411217 Eh
Thermal correction to Energy 0.433161 Eh
Thermal correction to Enthalpy 0.434105 Eh
Thermal correction to Gibbs Free Energy 0.359142 Eh
Sum of electronic and zero-point Energies -922.701145 Eh
Sum of electronic and thermal Energies -922.679202 Eh
Sum of electronic and thermal Enthalpies -922.678258 Eh
Sum of electronic and thermal Free Energies -922.753221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5895 0.8739 1.3537 2.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9792 -129.5369 -135.9241 6.2628 0.7747 -1.9943

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