GENERAL INFO

Title: 000176976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -996.969271394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7659 1.4651 -1.1036 1.9877

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3726 -131.5625 -136.3927 1.5491 -10.6820 -0.7032

JOB |

Energies

Energy Value Units
SCF Done: -996.969270503 Eh
Zero-point correction 0.394063 Eh
Thermal correction to Energy 0.414113 Eh
Thermal correction to Enthalpy 0.415058 Eh
Thermal correction to Gibbs Free Energy 0.346917 Eh
Sum of electronic and zero-point Energies -996.575207 Eh
Sum of electronic and thermal Energies -996.555157 Eh
Sum of electronic and thermal Enthalpies -996.554213 Eh
Sum of electronic and thermal Free Energies -996.622354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7070 -1.4727 -1.1323 1.9877

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3060 -131.7660 -136.5629 2.0442 10.9570 0.3503

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