GENERAL INFO

Title: 000164952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104061
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: -923.100827297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1243 1.0743 -1.9616 2.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9573 -114.5185 -136.7754 4.3845 5.2370 -6.6791

JOB |

Energies

Energy Value Units
SCF Done: -923.100867238 Eh
Zero-point correction 0.413442 Eh
Thermal correction to Energy 0.434085 Eh
Thermal correction to Enthalpy 0.435030 Eh
Thermal correction to Gibbs Free Energy 0.364133 Eh
Sum of electronic and zero-point Energies -922.687425 Eh
Sum of electronic and thermal Energies -922.666782 Eh
Sum of electronic and thermal Enthalpies -922.665838 Eh
Sum of electronic and thermal Free Energies -922.736735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1306 1.0883 1.9503 2.5033

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6823 -114.1922 -136.9790 -4.0840 4.8698 6.1795

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