GENERAL INFO

Title: 000202764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 1 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: -867.787182917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7649 -1.4954 -1.3091 2.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8364 -120.2323 -122.1112 3.4649 7.2169 3.4571

JOB |

Energies

Energy Value Units
SCF Done: -867.787036767 Eh
Zero-point correction 0.392710 Eh
Thermal correction to Energy 0.413179 Eh
Thermal correction to Enthalpy 0.414123 Eh
Thermal correction to Gibbs Free Energy 0.339754 Eh
Sum of electronic and zero-point Energies -867.394326 Eh
Sum of electronic and thermal Energies -867.373858 Eh
Sum of electronic and thermal Enthalpies -867.372914 Eh
Sum of electronic and thermal Free Energies -867.447283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9445 -1.2197 1.3404 2.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2426 -121.0206 -121.7942 -2.7898 7.4354 -2.1532

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