GENERAL INFO

Title: 000164904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -997.440996353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8453 -8.7156 0.6022 11.0988

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1275 -89.0148 -122.7095 -7.6287 3.7041 17.2042

JOB |

Energies

Energy Value Units
SCF Done: -997.440951519 Eh
Zero-point correction 0.404145 Eh
Thermal correction to Energy 0.426897 Eh
Thermal correction to Enthalpy 0.427842 Eh
Thermal correction to Gibbs Free Energy 0.351760 Eh
Sum of electronic and zero-point Energies -997.036807 Eh
Sum of electronic and thermal Energies -997.014054 Eh
Sum of electronic and thermal Enthalpies -997.013110 Eh
Sum of electronic and thermal Free Energies -997.089192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7090 7.3891 -3.1458 9.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3272 -84.2949 -129.6643 3.2401 -5.9137 4.8859

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