GENERAL INFO

Title: 000165200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 3 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: -1054.48834553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0179 3.1447 2.1305 3.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8700 -148.5342 -154.2014 4.2294 9.6571 -0.9171

JOB |

Energies

Energy Value Units
SCF Done: -1054.48837119 Eh
Zero-point correction 0.439371 Eh
Thermal correction to Energy 0.463559 Eh
Thermal correction to Enthalpy 0.464504 Eh
Thermal correction to Gibbs Free Energy 0.384725 Eh
Sum of electronic and zero-point Energies -1054.049001 Eh
Sum of electronic and thermal Energies -1054.024812 Eh
Sum of electronic and thermal Enthalpies -1054.023868 Eh
Sum of electronic and thermal Free Energies -1054.103647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0041 3.2817 1.9124 3.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6755 -148.8811 -154.3408 4.4312 8.3314 -1.4504

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