GENERAL INFO

Title: 000200494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1016.46264157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8265 -0.8581 -0.8421 4.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9068 -132.4854 -145.4138 -8.7687 -17.0678 2.4383

JOB |

Energies

Energy Value Units
SCF Done: -1016.46263039 Eh
Zero-point correction 0.435509 Eh
Thermal correction to Energy 0.458580 Eh
Thermal correction to Enthalpy 0.459524 Eh
Thermal correction to Gibbs Free Energy 0.380503 Eh
Sum of electronic and zero-point Energies -1016.027122 Eh
Sum of electronic and thermal Energies -1016.004050 Eh
Sum of electronic and thermal Enthalpies -1016.003106 Eh
Sum of electronic and thermal Free Energies -1016.082128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7928 -0.8779 -0.9979 4.9737

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5015 -132.8205 -146.0333 -7.9704 -17.0569 2.5939

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