GENERAL INFO

Title: 000163906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100920
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: -1096.56136423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1229 1.5824 2.0984 3.3785

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8348 -138.5734 -146.5056 10.3089 10.2018 1.2966

JOB |

Energies

Energy Value Units
SCF Done: -1096.56135868 Eh
Zero-point correction 0.454308 Eh
Thermal correction to Energy 0.481897 Eh
Thermal correction to Enthalpy 0.482841 Eh
Thermal correction to Gibbs Free Energy 0.392242 Eh
Sum of electronic and zero-point Energies -1096.107051 Eh
Sum of electronic and thermal Energies -1096.079462 Eh
Sum of electronic and thermal Enthalpies -1096.078517 Eh
Sum of electronic and thermal Free Energies -1096.169116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0942 1.4486 2.2211 3.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2017 -139.0226 -146.6759 9.6612 11.0086 1.6053

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