GENERAL INFO

Title: 000103232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1053.66536071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6312 -0.6333 -2.6950 3.2132

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5198 -138.2989 -110.1191 2.3161 -8.1301 -10.0332

JOB |

Energies

Energy Value Units
SCF Done: -1053.66540520 Eh
Zero-point correction 0.425420 Eh
Thermal correction to Energy 0.450679 Eh
Thermal correction to Enthalpy 0.451624 Eh
Thermal correction to Gibbs Free Energy 0.368566 Eh
Sum of electronic and zero-point Energies -1053.239985 Eh
Sum of electronic and thermal Energies -1053.214726 Eh
Sum of electronic and thermal Enthalpies -1053.213782 Eh
Sum of electronic and thermal Free Energies -1053.296840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0522 1.5148 -1.3591 2.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6904 -108.6017 -141.0536 4.7679 4.8520 1.9378

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