GENERAL INFO

Title: 000086983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1203.94192729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6064 -4.4978 -2.1812 5.0354

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2353 -101.9626 -158.5113 -2.6187 1.9979 4.7020

JOB |

Energies

Energy Value Units
SCF Done: -1203.94196628 Eh
Zero-point correction 0.433740 Eh
Thermal correction to Energy 0.461722 Eh
Thermal correction to Enthalpy 0.462666 Eh
Thermal correction to Gibbs Free Energy 0.371388 Eh
Sum of electronic and zero-point Energies -1203.508226 Eh
Sum of electronic and thermal Energies -1203.480245 Eh
Sum of electronic and thermal Enthalpies -1203.479301 Eh
Sum of electronic and thermal Free Energies -1203.570578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9726 -3.8823 -0.0516 4.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6039 -102.4377 -159.6121 4.0233 -1.4381 1.4109

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