GENERAL INFO

Title: 000056847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 1 O 3
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: -1096.58767350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4277 -4.0071 -0.0194 4.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5458 -156.3146 -150.2650 -9.1726 -6.7526 -2.0750

JOB |

Energies

Energy Value Units
SCF Done: -1096.58760302 Eh
Zero-point correction 0.458782 Eh
Thermal correction to Energy 0.483109 Eh
Thermal correction to Enthalpy 0.484054 Eh
Thermal correction to Gibbs Free Energy 0.400771 Eh
Sum of electronic and zero-point Energies -1096.128821 Eh
Sum of electronic and thermal Energies -1096.104494 Eh
Sum of electronic and thermal Enthalpies -1096.103549 Eh
Sum of electronic and thermal Free Energies -1096.186832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4123 -3.9999 0.3154 4.2536

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0822 -155.8355 -150.8135 9.4214 -6.9968 2.9591

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